# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 Hg N4 O4 S4'
_chemical_formula_weight         835.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3826(5)
_cell_length_b                   23.7917(6)
_cell_length_c                   11.3950(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.948(4)
_cell_angle_gamma                90.00
_cell_volume                     3048.34(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22490
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    5.367
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_device_type  'CCD diffractometer'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            22490
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6757
_reflns_number_gt                3931
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-97, PLATON'




_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
 isor restrictions were necessarily imposed on atoms C52-C60 inclusive
 dfix constraints were necessarily imposed on the ring C55-C59 inclusive
;




_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0573P)²+1.7080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6757
_refine_ls_number_parameters     388
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1574
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.20189(4) 0.051448(14) 0.10540(4) 0.06546(19) Uani 1 1 d . . .
N14 N 0.3203(6) -0.0827(3) -0.1017(5) 0.0376(16) Uani 1 1 d . . .
S11 S 0.13817(19) -0.01625(8) -0.07910(19) 0.0440(5) Uani 1 1 d . . .
S13 S 0.3568(2) -0.02329(10) 0.0995(2) 0.0523(6) Uani 1 1 d . . .
C12 C 0.2760(7) -0.0449(3) -0.0351(7) 0.0355(18) Uani 1 1 d . . .
C21 C 0.2566(8) -0.0977(3) -0.2189(7) 0.044(2) Uani 1 1 d . . .
H21A H 0.1727 -0.1020 -0.2140 0.052 Uiso 1 1 calc R . .
H21B H 0.2858 -0.1336 -0.2426 0.052 Uiso 1 1 calc R . .
C22 C 0.2704(6) -0.0543(2) -0.3130(5) 0.048(2) Uani 1 1 d G . .
C23 C 0.1800(6) -0.0481(3) -0.4092(7) 0.126(7) Uani 1 1 d G . .
H23 H 0.1098 -0.0684 -0.4121 0.151 Uiso 1 1 calc R . .
C24 C 0.1946(9) -0.0116(4) -0.5011(6) 0.159(8) Uani 1 1 d G . .
H24 H 0.1341 -0.0075 -0.5655 0.191 Uiso 1 1 calc R . .
C25 C 0.2996(10) 0.0187(3) -0.4968(6) 0.121(5) Uani 1 1 d G . .
H25 H 0.3094 0.0431 -0.5583 0.146 Uiso 1 1 calc R . .
N26 N 0.3900(7) 0.0125(3) -0.4005(8) 0.109(4) Uani 1 1 d G . .
C27 C 0.3754(5) -0.0240(3) -0.3087(6) 0.079(3) Uani 1 1 d G . .
H27 H 0.4359 -0.0282 -0.2443 0.095 Uiso 1 1 calc R . .
C31 C 0.4321(7) -0.1128(3) -0.0641(8) 0.047(2) Uani 1 1 d . . .
H31A H 0.4767 -0.0940 0.0042 0.056 Uiso 1 1 calc R . .
H31B H 0.4796 -0.1120 -0.1278 0.056 Uiso 1 1 calc R . .
C32 C 0.4108(7) -0.1726(3) -0.0323(7) 0.043(2) Uani 1 1 d . . .
C40 C 0.3567(9) -0.1845(4) 0.0647(8) 0.065(3) Uani 1 1 d . . .
H40 H 0.3331 -0.1552 0.1096 0.078 Uiso 1 1 calc R . .
C39 C 0.3367(10) -0.2399(4) 0.0970(9) 0.074(3) Uani 1 1 d . . .
H39 H 0.3030 -0.2476 0.1646 0.088 Uiso 1 1 calc R . .
C38 C 0.3672(9) -0.2821(4) 0.0280(8) 0.056(2) Uani 1 1 d . . .
O37 O 0.3528(7) -0.3387(3) 0.0403(7) 0.082(2) Uani 1 1 d . . .
C36 C 0.3983(12) -0.3625(4) -0.0591(11) 0.085(4) Uani 1 1 d . . .
H36A H 0.4584 -0.3904 -0.0316 0.102 Uiso 1 1 calc R . .
H36B H 0.3346 -0.3809 -0.1116 0.102 Uiso 1 1 calc R . .
O35 O 0.4482(7) -0.3196(3) -0.1214(6) 0.078(2) Uani 1 1 d . . .
C34 C 0.4227(8) -0.2705(3) -0.0676(8) 0.046(2) Uani 1 1 d . . .
C33 C 0.4440(7) -0.2164(3) -0.0995(7) 0.043(2) Uani 1 1 d . . .
H33 H 0.4804 -0.2093 -0.1656 0.052 Uiso 1 1 calc R . .
S41 S 0.0899(2) 0.10966(9) 0.2183(2) 0.0495(6) Uani 1 1 d . . .
S43 S 0.3508(2) 0.13196(9) 0.2858(2) 0.0500(6) Uani 1 1 d . . .
N44 N 0.1802(6) 0.1868(2) 0.3724(6) 0.0419(17) Uani 1 1 d . . .
C42 C 0.2098(7) 0.1464(3) 0.2999(6) 0.0364(19) Uani 1 1 d . . .
C51 C 0.0568(9) 0.2031(4) 0.3801(8) 0.065(3) Uani 1 1 d D . .
H51A H 0.0476 0.2427 0.3601 0.079 Uiso 1 1 calc R . .
H51B H 0.0044 0.1823 0.3201 0.079 Uiso 1 1 calc R . .
N66 N 0.2533(7) 0.3766(3) 0.4562(6) 0.0481(18) Uani 1 1 d . . .
C65 C 0.2935(9) 0.3895(4) 0.3588(8) 0.059(3) Uani 1 1 d . . .
H65 H 0.2976 0.4273 0.3391 0.071 Uiso 1 1 calc R . .
C64 C 0.3302(9) 0.3503(4) 0.2829(8) 0.059(3) Uani 1 1 d . . .
H64 H 0.3600 0.3613 0.2149 0.071 Uiso 1 1 calc R . .
C63 C 0.3214(8) 0.2943(4) 0.3111(8) 0.051(2) Uani 1 1 d . . .
H63 H 0.3443 0.2668 0.2612 0.061 Uiso 1 1 calc R . .
C62 C 0.2789(7) 0.2792(3) 0.4127(7) 0.040(2) Uani 1 1 d . . .
C67 C 0.2444(7) 0.3223(3) 0.4820(7) 0.042(2) Uani 1 1 d . . .
H67 H 0.2134 0.3128 0.5501 0.051 Uiso 1 1 calc R . .
C61 C 0.2696(8) 0.2176(3) 0.4525(7) 0.046(2) Uani 1 1 d . . .
H61A H 0.3461 0.1994 0.4550 0.069 Uiso 1 1 calc R . .
H61B H 0.2492 0.2168 0.5320 0.069 Uiso 1 1 calc R . .
C52 C 0.0193(7) 0.1949(4) 0.4871(5) 0.084(3) Uani 1 1 d GDU . .
C60 C -0.0502(8) 0.2343(3) 0.5345(7) 0.103(4) Uani 1 1 d GU . .
H60 H -0.0672 0.2686 0.4964 0.124 Uiso 1 1 calc R . .
C59 C -0.0943(7) 0.2225(4) 0.6390(7) 0.121(5) Uani 1 1 d GU . .
H59 H -0.1408 0.2489 0.6707 0.145 Uiso 1 1 calc R . .
C58 C -0.0688(7) 0.1712(4) 0.6959(6) 0.079(3) Uani 1 1 d GDU . .
C54 C 0.0007(8) 0.1318(3) 0.6485(7) 0.119(5) Uani 1 1 d GDU . .
C53 C 0.0448(6) 0.1436(3) 0.5440(7) 0.080(3) Uani 1 1 d GU . .
H53 H 0.0913 0.1172 0.5123 0.095 Uiso 1 1 calc R . .
C56 C -0.0586(11) 0.1026(5) 0.8253(10) 0.104(4) Uani 1 1 d DU . .
H56A H -0.0054 0.1020 0.9006 0.125 Uiso 1 1 calc R . .
H56B H -0.1217 0.0755 0.8279 0.125 Uiso 1 1 calc R . .
O57 O -0.1075(8) 0.1594(4) 0.7986(7) 0.109(3) Uani 1 1 d DU . .
O55 O 0.0045(9) 0.0912(4) 0.7284(8) 0.119(3) Uani 1 1 d DU . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 S41 2.389(2) . ?
Hg1 S13 2.513(2) . ?
Hg1 N66 2.544(7) 4_565 ?
Hg1 S11 2.658(2) . ?
N14 C12 1.326(9) . ?
N14 C21 1.462(9) . ?
N14 C31 1.466(10) . ?
S11 C12 1.712(8) . ?
S13 C12 1.739(8) . ?
C21 C22 1.513(9) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 N26 1.3900 . ?
N26 C27 1.3900 . ?
C31 C32 1.497(11) . ?
C32 C40 1.376(11) . ?
C32 C33 1.380(10) . ?
C40 C39 1.395(12) . ?
C39 C38 1.354(13) . ?
C38 O37 1.367(10) . ?
C38 C34 1.370(12) . ?
O37 C36 1.435(13) . ?
C36 O35 1.412(12) . ?
O35 C34 1.373(10) . ?
C34 C33 1.368(11) . ?
S41 C42 1.760(8) . ?
S43 C42 1.673(8) . ?
N44 C42 1.345(9) . ?
N44 C61 1.454(10) . ?
N44 C51 1.473(11) . ?
C51 C52 1.367(9) . ?
N66 C65 1.301(11) . ?
N66 C67 1.333(9) . ?
N66 Hg1 2.544(7) 4_566 ?
C65 C64 1.380(12) . ?
C64 C63 1.377(12) . ?
C63 C62 1.371(11) . ?
C62 C67 1.389(10) . ?
C62 C61 1.542(10) . ?
C52 C60 1.3900 . ?
C52 C53 1.3900 . ?
C60 C59 1.3900 . ?
C59 C58 1.3900 . ?
C58 O57 1.342(7) . ?
C58 C54 1.3900 . ?
C54 O55 1.323(7) . ?
C54 C53 1.3900 . ?
C56 O55 1.434(8) . ?
C56 O57 1.475(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S41 Hg1 S13 149.35(8) . . ?
S41 Hg1 N66 99.64(17) . 4_565 ?
S13 Hg1 N66 102.85(17) . 4_565 ?
S41 Hg1 S11 132.40(7) . . ?
S13 Hg1 S11 69.89(7) . . ?
N66 Hg1 S11 86.66(17) 4_565 . ?
C12 N14 C21 120.6(7) . . ?
C12 N14 C31 123.7(6) . . ?
C21 N14 C31 115.6(6) . . ?
C12 S11 Hg1 83.4(3) . . ?
C12 S13 Hg1 87.4(3) . . ?
N14 C12 S11 121.0(6) . . ?
N14 C12 S13 120.6(6) . . ?
S11 C12 S13 118.4(4) . . ?
N14 C21 C22 112.9(6) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 119.0(5) . . ?
C27 C22 C21 120.8(5) . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
N26 C25 C24 120.0 . . ?
C27 N26 C25 120.0 . . ?
N26 C27 C22 120.0 . . ?
N14 C31 C32 111.7(7) . . ?
C40 C32 C33 119.1(8) . . ?
C40 C32 C31 120.0(8) . . ?
C33 C32 C31 121.0(7) . . ?
C32 C40 C39 121.2(9) . . ?
C38 C39 C40 118.6(9) . . ?
C39 C38 O37 128.7(9) . . ?
C39 C38 C34 120.3(9) . . ?
O37 C38 C34 111.0(8) . . ?
C38 O37 C36 104.1(7) . . ?
O35 C36 O37 109.5(8) . . ?
C34 O35 C36 105.2(8) . . ?
C33 C34 O35 128.6(8) . . ?
C33 C34 C38 121.6(8) . . ?
O35 C34 C38 109.8(8) . . ?
C34 C33 C32 119.1(8) . . ?
C42 S41 Hg1 97.9(3) . . ?
C42 N44 C61 121.9(7) . . ?
C42 N44 C51 123.8(7) . . ?
C61 N44 C51 114.2(7) . . ?
N44 C42 S43 122.7(6) . . ?
N44 C42 S41 115.6(6) . . ?
S43 C42 S41 121.6(4) . . ?
C52 C51 N44 116.6(8) . . ?
C65 N66 C67 117.7(7) . . ?
C65 N66 Hg1 124.1(6) . 4_566 ?
C67 N66 Hg1 118.1(5) . 4_566 ?
N66 C65 C64 123.9(8) . . ?
C65 C64 C63 117.8(8) . . ?
C62 C63 C64 120.0(8) . . ?
C63 C62 C67 117.0(7) . . ?
C63 C62 C61 123.2(7) . . ?
C67 C62 C61 119.8(7) . . ?
N66 C67 C62 123.6(8) . . ?
N44 C61 C62 111.6(6) . . ?
C51 C52 C60 121.7(7) . . ?
C51 C52 C53 118.1(7) . . ?
C60 C52 C53 120.0 . . ?
C59 C60 C52 120.0 . . ?
C60 C59 C58 120.0 . . ?
O57 C58 C54 118.8(8) . . ?
O57 C58 C59 121.2(8) . . ?
C54 C58 C59 120.0 . . ?
O55 C54 C53 139.4(8) . . ?
O55 C54 C58 100.6(8) . . ?
C53 C54 C58 120.0 . . ?
C54 C53 C52 120.0 . . ?
O55 C56 O57 103.4(7) . . ?
C58 O57 C56 102.0(7) . . ?
C54 O55 C56 115.2(8) . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         1.420
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.136
_database_code_depnum_ccdc_archive 'CCDC 981646'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H18 Hg N4 S4'
_chemical_formula_weight         595.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4813(7)
_cell_length_b                   9.8800(7)
_cell_length_c                   11.0632(10)
_cell_angle_alpha                92.892(6)
_cell_angle_beta                 95.604(7)
_cell_angle_gamma                109.777(6)
_cell_volume                     966.69(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7266
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_exptl_absorpt_coefficient_mu    8.400
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            7266
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4213
_reflns_number_gt                3054
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0399P)²+1.3418P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4213
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.44540(3) 0.43546(3) 0.76320(3) 0.06387(15) Uani 1 1 d . . .
N14 N 0.7337(5) 0.2686(5) 1.0024(4) 0.0357(12) Uani 1 1 d . . .
S13 S 0.4633(2) 0.2879(3) 0.9743(2) 0.0660(6) Uani 1 1 d . . .
S11 S 0.7068(2) 0.4368(2) 0.82776(19) 0.0652(6) Uani 1 1 d . . .
S43 S 0.4145(2) 0.5966(2) 0.5843(2) 0.0677(6) Uani 1 1 d . . .
S41 S 0.1803(2) 0.4622(2) 0.74133(17) 0.0553(5) Uani 1 1 d . . .
C12 C 0.6427(7) 0.3251(7) 0.9418(6) 0.0418(16) Uani 1 1 d . . .
C31 C 0.6848(9) 0.1767(8) 1.0996(6) 0.0522(18) Uani 1 1 d . . .
H31B H 0.5991 0.0936 1.0679 0.078 Uiso 1 1 calc R . .
H31A H 0.6574 0.2295 1.1629 0.078 Uiso 1 1 calc R . .
H31C H 0.7656 0.1462 1.1323 0.078 Uiso 1 1 calc R . .
C21 C 0.8872(7) 0.2919(7) 0.9746(7) 0.0469(17) Uani 1 1 d . . .
H21A H 0.9551 0.3188 1.0502 0.056 Uiso 1 1 calc R . .
H21B H 0.9168 0.3723 0.9245 0.056 Uiso 1 1 calc R . .
C22 C 0.9067(7) 0.1621(7) 0.9093(5) 0.0361(14) Uani 1 1 d . . .
C27 C 1.0494(7) 0.1632(8) 0.8984(6) 0.0451(17) Uani 1 1 d . . .
H27 H 1.1327 0.2418 0.9322 0.054 Uiso 1 1 calc R . .
C26 C 1.0689(10) 0.0494(10) 0.8381(7) 0.063(2) Uani 1 1 d . . .
H26 H 1.1673 0.0554 0.8292 0.076 Uiso 1 1 calc R . .
N25 N 0.9582(8) -0.0700(7) 0.7907(6) 0.0633(18) Uani 1 1 d . . .
C24 C 0.8191(9) -0.0735(9) 0.8028(6) 0.058(2) Uani 1 1 d . . .
H23 H 0.7385 -0.1559 0.7715 0.070 Uiso 1 1 calc R . .
C23 C 0.7875(7) 0.0411(7) 0.8605(6) 0.0441(16) Uani 1 1 d . . .
H24 H 0.6884 0.0355 0.8657 0.053 Uiso 1 1 calc R . .
C42 C 0.2436(7) 0.5788(6) 0.6324(6) 0.0391(15) Uani 1 1 d . . .
N44 N 0.1591(5) 0.6507(5) 0.5832(4) 0.0344(11) Uani 1 1 d . . .
C51 C 0.0147(7) 0.6437(7) 0.6253(6) 0.0464(17) Uani 1 1 d . . .
H51A H -0.0133 0.5701 0.6808 0.070 Uiso 1 1 calc R . .
H52A H -0.0620 0.6211 0.5566 0.070 Uiso 1 1 calc R . .
H53A H 0.0251 0.7353 0.6660 0.070 Uiso 1 1 calc R . .
C61 C 0.2056(8) 0.7473(7) 0.4881(5) 0.0441(16) Uani 1 1 d . . .
H61B H 0.1201 0.7313 0.4265 0.053 Uiso 1 1 calc R . .
H61A H 0.2836 0.7249 0.4494 0.053 Uiso 1 1 calc R . .
C62 C 0.2649(7) 0.9036(7) 0.5374(5) 0.0350(14) Uani 1 1 d . . .
C63 C 0.1943(7) 0.9982(7) 0.5014(6) 0.0460(16) Uani 1 1 d . . .
H63 H 0.1101 0.9674 0.4428 0.055 Uiso 1 1 calc R . .
C64 C 0.2487(8) 1.1383(8) 0.5525(7) 0.0542(19) Uani 1 1 d . . .
H64 H 0.1987 1.2003 0.5277 0.065 Uiso 1 1 calc R . .
N65 N 0.3689(6) 1.1896(5) 0.6353(5) 0.0427(13) Uani 1 1 d . . .
C66 C 0.4383(7) 1.0981(7) 0.6682(6) 0.0428(16) Uani 1 1 d . . .
H66 H 0.5235 1.1321 0.7257 0.051 Uiso 1 1 calc R . .
C67 C 0.3907(7) 0.9568(7) 0.6219(6) 0.0431(16) Uani 1 1 d . . .
H67 H 0.4433 0.8971 0.6476 0.052 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 S11 2.507(2) . ?
Hg1 N65 2.586(5) 1_545 ?
Hg1 S41 2.605(2) . ?
Hg1 S43 2.657(2) . ?
Hg1 S13 2.836(2) . ?
N14 C12 1.325(8) . ?
N14 C31 1.452(8) . ?
N14 C21 1.461(7) . ?
S13 C12 1.693(7) . ?
S11 C12 1.736(7) . ?
S43 C42 1.710(7) . ?
S41 C42 1.719(7) . ?
C31 H31B 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31C 0.9600 . ?
C21 C22 1.514(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.366(8) . ?
C22 C23 1.378(9) . ?
C27 C26 1.353(10) . ?
C27 H27 0.9300 . ?
C26 N25 1.327(10) . ?
C26 H26 0.9300 . ?
N25 C24 1.328(9) . ?
C24 C23 1.405(10) . ?
C24 H23 0.9300 . ?
C23 H24 0.9300 . ?
C42 N44 1.334(7) . ?
N44 C61 1.456(8) . ?
N44 C51 1.469(7) . ?
C51 H51A 0.9600 . ?
C51 H52A 0.9600 . ?
C51 H53A 0.9600 . ?
C61 C62 1.506(9) . ?
C61 H61B 0.9700 . ?
C61 H61A 0.9700 . ?
C62 C67 1.372(8) . ?
C62 C63 1.374(9) . ?
C63 C64 1.372(9) . ?
C63 H63 0.9300 . ?
C64 N65 1.324(8) . ?
C64 H64 0.9300 . ?
N65 C66 1.331(8) . ?
N65 Hg1 2.586(5) 1_565 ?
C66 C67 1.369(9) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S11 Hg1 N65 92.81(13) . 1_545 ?
S11 Hg1 S41 167.93(7) . . ?
N65 Hg1 S41 97.27(13) 1_545 . ?
S11 Hg1 S43 116.88(6) . . ?
N65 Hg1 S43 98.48(13) 1_545 . ?
S41 Hg1 S43 68.20(6) . . ?
S11 Hg1 S13 67.11(6) . . ?
N65 Hg1 S13 87.91(13) 1_545 . ?
S41 Hg1 S13 106.54(6) . . ?
S43 Hg1 S13 172.10(6) . . ?
C12 N14 C31 121.5(6) . . ?
C12 N14 C21 122.6(6) . . ?
C31 N14 C21 115.8(5) . . ?
C12 S13 Hg1 81.4(2) . . ?
C12 S11 Hg1 91.1(2) . . ?
C42 S43 Hg1 85.5(2) . . ?
C42 S41 Hg1 87.0(2) . . ?
N14 C12 S13 120.3(5) . . ?
N14 C12 S11 120.0(5) . . ?
S13 C12 S11 119.7(4) . . ?
N14 C31 H31B 109.5 . . ?
N14 C31 H31A 109.5 . . ?
H31B C31 H31A 109.5 . . ?
N14 C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
N14 C21 C22 114.3(5) . . ?
N14 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
N14 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C27 C22 C23 117.7(6) . . ?
C27 C22 C21 118.9(6) . . ?
C23 C22 C21 123.4(6) . . ?
C26 C27 C22 119.7(7) . . ?
C26 C27 H27 120.2 . . ?
C22 C27 H27 120.2 . . ?
N25 C26 C27 125.0(7) . . ?
N25 C26 H26 117.5 . . ?
C27 C26 H26 117.5 . . ?
C26 N25 C24 115.9(6) . . ?
N25 C24 C23 123.2(7) . . ?
N25 C24 H23 118.4 . . ?
C23 C24 H23 118.4 . . ?
C22 C23 C24 118.5(6) . . ?
C22 C23 H24 120.7 . . ?
C24 C23 H24 120.7 . . ?
N44 C42 S43 120.5(5) . . ?
N44 C42 S41 120.8(5) . . ?
S43 C42 S41 118.7(4) . . ?
C42 N44 C61 122.8(5) . . ?
C42 N44 C51 122.4(6) . . ?
C61 N44 C51 114.7(5) . . ?
N44 C51 H51A 109.5 . . ?
N44 C51 H52A 109.5 . . ?
H51A C51 H52A 109.5 . . ?
N44 C51 H53A 109.5 . . ?
H51A C51 H53A 109.5 . . ?
H52A C51 H53A 109.5 . . ?
N44 C61 C62 112.1(5) . . ?
N44 C61 H61B 109.2 . . ?
C62 C61 H61B 109.2 . . ?
N44 C61 H61A 109.2 . . ?
C62 C61 H61A 109.2 . . ?
H61B C61 H61A 107.9 . . ?
C67 C62 C63 117.3(6) . . ?
C67 C62 C61 121.1(6) . . ?
C63 C62 C61 121.6(6) . . ?
C64 C63 C62 119.6(6) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
N65 C64 C63 123.3(6) . . ?
N65 C64 H64 118.3 . . ?
C63 C64 H64 118.3 . . ?
C64 N65 C66 116.7(6) . . ?
C64 N65 Hg1 124.2(4) . 1_565 ?
C66 N65 Hg1 118.1(4) . 1_565 ?
N65 C66 C67 123.4(6) . . ?
N65 C66 H66 118.3 . . ?
C67 C66 H66 118.3 . . ?
C66 C67 C62 119.6(6) . . ?
C66 C67 H67 120.2 . . ?
C62 C67 H67 120.2 . . ?

_diffrn_measured_fraction_theta_max 0.948
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.948
_refine_diff_density_max         1.188
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.135
_database_code_depnum_ccdc_archive 'CCDC 958578'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 Hg N4 O2 S4'
_chemical_formula_weight         727.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.103(2)
_cell_length_b                   6.2441(15)
_cell_length_c                   18.0358(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.053(9)
_cell_angle_gamma                90.00
_cell_volume                     2595.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5567
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    6.282
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            5567
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         27.49
_reflns_number_total             2852
_reflns_number_gt                2108
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

  With the Hg(1) at 0.75 0.75 0.0 as reported the R value is 0.0779. 
  When moved off this special position, it refined to position 0.747465 
  0.733030  -0.004253    with an R value of 0.0771. However the U22 term 
  remained high at 0.1392 compared to 0.1436 in the original refinement. 
  In view of this, we considered that the refinement in the special position 
  is preferable.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0308P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2852
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.7500 0.7500 0.0000 0.06868(17) Uani 1 2 d S . .
S11 S 0.65162(6) 0.81771(19) -0.05935(7) 0.0373(3) Uani 1 1 d . . .
S13 S 0.69671(6) 0.3713(2) -0.05603(7) 0.0406(3) Uani 1 1 d . . .
C12 C 0.64815(19) 0.5543(7) -0.0898(2) 0.0266(10) Uani 1 1 d . . .
N14 N 0.60618(15) 0.5022(6) -0.14187(17) 0.0267(8) Uani 1 1 d . . .
C21 C 0.5633(2) 0.6561(8) -0.1721(2) 0.0340(11) Uani 1 1 d . . .
H21A H 0.5511 0.6161 -0.2228 0.041 Uiso 1 1 calc R . .
H21B H 0.5811 0.7966 -0.1734 0.041 Uiso 1 1 calc R . .
C22 C 0.5114(2) 0.6676(9) -0.1279(2) 0.0389(12) Uani 1 1 d . . .
O23 O 0.47953(17) 0.4866(7) -0.1241(2) 0.0594(11) Uani 1 1 d . . .
C24 C 0.4365(3) 0.5340(15) -0.0788(3) 0.076(2) Uani 1 1 d . . .
H24 H 0.4085 0.4369 -0.0658 0.091 Uiso 1 1 calc R . .
C25 C 0.4395(3) 0.7324(13) -0.0559(4) 0.078(2) Uani 1 1 d . . .
H25 H 0.4148 0.8011 -0.0252 0.093 Uiso 1 1 calc R . .
C26 C 0.4886(3) 0.8214(11) -0.0880(3) 0.0637(17) Uani 1 1 d . . .
H26 H 0.5023 0.9609 -0.0821 0.076 Uiso 1 1 calc R . .
C61 C 0.6054(2) 0.2949(7) -0.1777(2) 0.0347(12) Uani 1 1 d . . .
H61B H 0.5656 0.2583 -0.1935 0.042 Uiso 1 1 calc R . .
H61A H 0.6197 0.1882 -0.1418 0.042 Uiso 1 1 calc R . .
C63 C 0.6375(3) 0.1102(9) -0.2917(3) 0.0488(14) Uani 1 1 d . . .
H63 H 0.6124 -0.0022 -0.2832 0.059 Uiso 1 1 calc R . .
C62 C 0.6417(2) 0.2864(7) -0.2445(2) 0.0334(11) Uani 1 1 d . . .
C34 C 0.6796(2) 0.4468(9) -0.2605(2) 0.0423(13) Uani 1 1 d . . .
H34 H 0.6841 0.5662 -0.2298 0.051 Uiso 1 1 calc R . .
C66 C 0.7110(2) 0.4286(9) -0.3225(3) 0.0491(14) Uani 1 1 d . . .
H66 H 0.7359 0.5397 -0.3332 0.059 Uiso 1 1 calc R . .
N65 N 0.7074(2) 0.2612(7) -0.3677(2) 0.0529(13) Uani 1 1 d . . .
C64 C 0.6715(3) 0.1062(10) -0.3515(3) 0.0581(17) Uani 1 1 d . . .
H64 H 0.6690 -0.0131 -0.3824 0.070 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 S11 2.4792(13) 7_665 ?
Hg1 S11 2.4792(13) . ?
Hg1 N65 2.646(4) 4_654 ?
Hg1 N65 2.646(4) 6_566 ?
Hg1 S13 2.8202(14) 7_665 ?
Hg1 S13 2.8202(14) . ?
S11 C12 1.734(4) . ?
S13 C12 1.685(4) . ?
C12 N14 1.341(5) . ?
N14 C61 1.446(5) . ?
N14 C21 1.458(5) . ?
C21 C22 1.488(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C26 1.331(8) . ?
C22 O23 1.353(6) . ?
O23 C24 1.363(7) . ?
C24 C25 1.306(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.422(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C61 C62 1.517(7) . ?
C61 H61B 0.9700 . ?
C61 H61A 0.9700 . ?
C63 C64 1.378(7) . ?
C63 C62 1.391(7) . ?
C63 H63 0.9300 . ?
C62 C34 1.374(6) . ?
C34 C66 1.380(6) . ?
C34 H34 0.9300 . ?
C66 N65 1.324(6) . ?
C66 H66 0.9300 . ?
N65 C64 1.320(7) . ?
N65 Hg1 2.646(4) 4_644 ?
C64 H64 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S11 Hg1 S11 180.00(6) 7_665 . ?
S11 Hg1 N65 90.35(12) 7_665 4_654 ?
S11 Hg1 N65 89.65(12) . 4_654 ?
S11 Hg1 N65 89.65(12) 7_665 6_566 ?
S11 Hg1 N65 90.35(12) . 6_566 ?
N65 Hg1 N65 180.0(3) 4_654 6_566 ?
S11 Hg1 S13 67.95(4) 7_665 7_665 ?
S11 Hg1 S13 112.05(4) . 7_665 ?
N65 Hg1 S13 96.92(10) 4_654 7_665 ?
N65 Hg1 S13 83.08(10) 6_566 7_665 ?
S11 Hg1 S13 112.05(4) 7_665 . ?
S11 Hg1 S13 67.95(4) . . ?
N65 Hg1 S13 83.08(10) 4_654 . ?
N65 Hg1 S13 96.92(10) 6_566 . ?
S13 Hg1 S13 180.00(6) 7_665 . ?
C12 S11 Hg1 89.75(15) . . ?
C12 S13 Hg1 79.83(15) . . ?
N14 C12 S13 121.2(3) . . ?
N14 C12 S11 117.9(3) . . ?
S13 C12 S11 120.9(2) . . ?
C12 N14 C61 121.0(4) . . ?
C12 N14 C21 122.7(4) . . ?
C61 N14 C21 115.8(3) . . ?
N14 C21 C22 112.5(4) . . ?
N14 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N14 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C26 C22 O23 109.8(5) . . ?
C26 C22 C21 133.5(6) . . ?
O23 C22 C21 116.6(5) . . ?
C22 O23 C24 105.7(5) . . ?
C25 C24 O23 111.8(7) . . ?
C25 C24 H24 124.1 . . ?
O23 C24 H24 124.1 . . ?
C24 C25 C26 105.6(6) . . ?
C24 C25 H25 127.2 . . ?
C26 C25 H25 127.2 . . ?
C22 C26 C25 107.1(6) . . ?
C22 C26 H26 126.4 . . ?
C25 C26 H26 126.4 . . ?
N14 C61 C62 113.3(4) . . ?
N14 C61 H61B 108.9 . . ?
C62 C61 H61B 108.9 . . ?
N14 C61 H61A 108.9 . . ?
C62 C61 H61A 108.9 . . ?
H61B C61 H61A 107.7 . . ?
C64 C63 C62 118.3(5) . . ?
C64 C63 H63 120.8 . . ?
C62 C63 H63 120.8 . . ?
C34 C62 C63 117.8(5) . . ?
C34 C62 C61 122.5(4) . . ?
C63 C62 C61 119.7(4) . . ?
C62 C34 C66 119.3(5) . . ?
C62 C34 H34 120.4 . . ?
C66 C34 H34 120.4 . . ?
N65 C66 C34 123.4(5) . . ?
N65 C66 H66 118.3 . . ?
C34 C66 H66 118.3 . . ?
C64 N65 C66 117.1(5) . . ?
C64 N65 Hg1 117.4(3) . 4_644 ?
C66 N65 Hg1 124.4(4) . 4_644 ?
N65 C64 C63 124.2(5) . . ?
N65 C64 H64 117.9 . . ?
C63 C64 H64 117.9 . . ?



_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         0.622
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.130
_database_code_depnum_ccdc_archive 'CCDC 896145'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H60 Hg2 N8 S8'
_chemical_formula_weight         1550.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   8.4010(19)
_cell_length_b                   12.5882(19)
_cell_length_c                   16.095(2)
_cell_angle_alpha                82.070(13)
_cell_angle_beta                 89.048(15)
_cell_angle_gamma                86.522(15)
_cell_volume                     1682.7(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13114
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      26.49

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_absorpt_coefficient_mu    4.846
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  1.000


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            13653
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         26.49
_reflns_number_total             8370
_reflns_number_gt                6644
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 rings numbered 3 and 8 were refined as rings with fixed geometry. For ring 8
 the thermal parameters of carbon atoms were associated using simu.

 while there was a significant area of solvent accessible void (250A), there
 was no significant electron density in that area
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1132P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(11)
_refine_ls_number_reflns         8370
_refine_ls_number_parameters     703
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1809
_refine_ls_wR_factor_gt          0.1644
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.75119(5) 0.48969(4) 0.56683(4) 0.0506(2) Uani 1 1 d . . .
Hg2 Hg 1.24860(6) 0.51111(4) 0.43305(4) 0.0509(2) Uani 1 1 d . . .
S11 S 0.7200(6) 0.6678(4) 0.4897(3) 0.0567(12) Uani 1 1 d . . .
S13 S 0.9107(5) 0.5126(3) 0.3973(3) 0.0440(9) Uani 1 1 d . . .
S41 S 0.8654(6) 0.4749(4) 0.7323(3) 0.0561(12) Uani 1 1 d . . .
S43 S 0.8277(6) 0.3050(4) 0.6233(3) 0.0497(11) Uani 1 1 d . . .
S71 S 1.3223(6) 0.3458(3) 0.3759(3) 0.0487(10) Uani 1 1 d . . .
S73 S 1.3630(6) 0.5527(4) 0.2662(3) 0.0556(12) Uani 1 1 d . . .
S101 S 0.2181(6) 0.6606(4) 0.5132(3) 0.0546(12) Uani 1 1 d . . .
S103 S 0.4110(5) 0.4721(3) 0.6006(3) 0.0469(10) Uani 1 1 d . . .
C12 C 0.8455(17) 0.6381(12) 0.4045(9) 0.034(3) Uani 1 1 d . . .
N14 N 0.8745(15) 0.7234(11) 0.3467(8) 0.040(3) Uani 1 1 d . . .
C21 C 0.812(2) 0.8358(13) 0.3536(10) 0.042(4) Uani 1 1 d . . .
H21A H 0.7121 0.8335 0.3846 0.050 Uiso 1 1 calc R . .
H21B H 0.7906 0.8735 0.2978 0.050 Uiso 1 1 calc R . .
C22 C 0.929(2) 0.8982(16) 0.3975(14) 0.059(5) Uani 1 1 d . . .
H22A H 0.9503 0.8605 0.4532 0.071 Uiso 1 1 calc R . .
H22B H 1.0286 0.9008 0.3663 0.071 Uiso 1 1 calc R . .
C23 C 0.865(2) 1.0110(16) 0.4044(12) 0.052(4) Uani 1 1 d . . .
C24 C 0.731(3) 1.0323(16) 0.4548(15) 0.064(6) Uani 1 1 d . . .
H24 H 0.6780 0.9760 0.4847 0.077 Uiso 1 1 calc R . .
C25 C 0.679(3) 1.1356(18) 0.4591(13) 0.063(5) Uani 1 1 d . . .
H25 H 0.5899 1.1499 0.4918 0.076 Uiso 1 1 calc R . .
C26 C 0.757(3) 1.2205(18) 0.4152(15) 0.069(6) Uani 1 1 d . . .
H26 H 0.7206 1.2912 0.4178 0.083 Uiso 1 1 calc R . .
C27 C 0.884(3) 1.1990(15) 0.3701(15) 0.065(6) Uani 1 1 d . . .
H27 H 0.9379 1.2550 0.3407 0.077 Uiso 1 1 calc R . .
C28 C 0.936(2) 1.0973(16) 0.3660(14) 0.063(5) Uani 1 1 d . . .
H28 H 1.0277 1.0856 0.3344 0.076 Uiso 1 1 calc R . .
C31 C 0.987(2) 0.7110(16) 0.2773(10) 0.049(4) Uani 1 1 d . . .
H31A H 1.0583 0.7694 0.2713 0.059 Uiso 1 1 calc R . .
H31B H 1.0507 0.6441 0.2901 0.059 Uiso 1 1 calc R . .
C32 C 0.9001(14) 0.7112(12) 0.1962(7) 0.051(4) Uani 1 1 d G . .
C33 C 0.9942(13) 0.7277(14) 0.1243(9) 0.080(8) Uani 1 1 d G . .
H33 H 1.1018 0.7393 0.1286 0.097 Uiso 1 1 calc R . .
N34 N 0.927(2) 0.7269(17) 0.0460(7) 0.127(10) Uani 1 1 d G . .
C35 C 0.766(2) 0.7096(17) 0.0396(7) 0.138(17) Uani 1 1 d G . .
H35 H 0.7217 0.7091 -0.0128 0.165 Uiso 1 1 calc R . .
C36 C 0.6723(14) 0.6932(13) 0.1116(9) 0.064(6) Uani 1 1 d G . .
H36 H 0.5646 0.6816 0.1073 0.077 Uiso 1 1 calc R . .
C37 C 0.7391(13) 0.6940(11) 0.1899(7) 0.046(5) Uani 1 1 d G . .
H37 H 0.6762 0.6829 0.2380 0.055 Uiso 1 1 calc R . .
C42 C 0.8811(18) 0.3428(13) 0.7195(10) 0.040(4) Uani 1 1 d . . .
N44 N 0.9389(18) 0.2700(11) 0.7766(10) 0.048(4) Uani 1 1 d . . .
C51 C 0.966(2) 0.1534(13) 0.7621(12) 0.049(4) Uani 1 1 d . . .
H51A H 1.0508 0.1184 0.7980 0.059 Uiso 1 1 calc R . .
H51B H 0.9971 0.1499 0.7042 0.059 Uiso 1 1 calc R . .
C52 C 0.809(2) 0.0953(15) 0.7823(13) 0.057(5) Uani 1 1 d . . .
H52A H 0.7801 0.0962 0.8408 0.069 Uiso 1 1 calc R . .
H52B H 0.7235 0.1315 0.7478 0.069 Uiso 1 1 calc R . .
C53 C 0.8371(19) -0.0186(15) 0.7646(12) 0.050(4) Uani 1 1 d . . .
C54 C 0.852(2) -0.0403(17) 0.6814(14) 0.061(5) Uani 1 1 d . . .
H54 H 0.8454 0.0168 0.6380 0.073 Uiso 1 1 calc R . .
C55 C 0.877(3) -0.142(2) 0.6622(17) 0.078(7) Uani 1 1 d . . .
H55 H 0.8867 -0.1531 0.6064 0.094 Uiso 1 1 calc R . .
C56 C 0.888(3) -0.227(2) 0.725(2) 0.075(7) Uani 1 1 d . . .
H56 H 0.8981 -0.2963 0.7103 0.091 Uiso 1 1 calc R . .
C57 C 0.886(3) -0.218(2) 0.800(2) 0.102(11) Uani 1 1 d . . .
H57 H 0.9037 -0.2776 0.8404 0.122 Uiso 1 1 calc R . .
C58 C 0.856(3) -0.1089(19) 0.8263(15) 0.071(6) Uani 1 1 d . . .
H58 H 0.8488 -0.1010 0.8829 0.086 Uiso 1 1 calc R . .
C61 C 0.989(2) 0.2927(18) 0.8583(13) 0.052(5) Uani 1 1 d . . .
H61A H 0.9439 0.2413 0.9013 0.062 Uiso 1 1 calc R . .
H61B H 0.9449 0.3635 0.8664 0.062 Uiso 1 1 calc R . .
C62 C 1.169(2) 0.2889(15) 0.8708(13) 0.049(4) Uani 1 1 d . . .
C63 C 1.232(2) 0.2692(19) 0.9489(12) 0.057(6) Uani 1 1 d . . .
H63 H 1.1635 0.2524 0.9940 0.068 Uiso 1 1 calc R . .
N64 N 1.384(3) 0.272(2) 0.9645(15) 0.098(8) Uani 1 1 d . . .
C65 C 1.481(3) 0.287(2) 0.9015(16) 0.086(9) Uani 1 1 d . . .
H65 H 1.5892 0.2792 0.9129 0.103 Uiso 1 1 calc R . .
C66 C 1.437(2) 0.3145(16) 0.8187(15) 0.064(6) Uani 1 1 d . . .
H66 H 1.5096 0.3298 0.7750 0.076 Uiso 1 1 calc R . .
C67 C 1.266(3) 0.3165(18) 0.8070(16) 0.065(7) Uani 1 1 d . . .
H67 H 1.2234 0.3376 0.7538 0.077 Uiso 1 1 calc R . .
C72 C 1.3833(17) 0.4164(12) 0.2811(11) 0.039(4) Uani 1 1 d . . .
N74 N 1.4481(15) 0.3613(11) 0.2238(8) 0.039(3) Uani 1 1 d . . .
C81 C 1.472(2) 0.2425(13) 0.2370(12) 0.045(4) Uani 1 1 d . . .
H81A H 1.4994 0.2186 0.2952 0.054 Uiso 1 1 calc R . .
H81B H 1.5609 0.2211 0.2025 0.054 Uiso 1 1 calc R . .
C82 C 1.324(2) 0.1882(15) 0.2152(12) 0.051(4) Uani 1 1 d . . .
H82A H 1.3034 0.2050 0.1555 0.061 Uiso 1 1 calc R . .
H82B H 1.2320 0.2155 0.2450 0.061 Uiso 1 1 calc R . .
C83 C 1.3460(15) 0.0638(7) 0.2396(9) 0.062(4) Uani 1 1 d GU . .
C84 C 1.3559(17) -0.0022(11) 0.1770(8) 0.072(4) Uani 1 1 d GU . .
H84 H 1.3480 0.0277 0.1210 0.086 Uiso 1 1 calc R . .
C85 C 1.3776(17) -0.1129(10) 0.1981(10) 0.078(4) Uani 1 1 d GU . .
H85 H 1.3842 -0.1571 0.1562 0.094 Uiso 1 1 calc R . .
C86 C 1.3894(16) -0.1577(7) 0.2819(11) 0.077(4) Uani 1 1 d GU . .
H86 H 1.4040 -0.2317 0.2960 0.092 Uiso 1 1 calc R . .
C87 C 1.3796(17) -0.0917(11) 0.3445(8) 0.077(4) Uani 1 1 d GU . .
H87 H 1.3875 -0.1216 0.4005 0.092 Uiso 1 1 calc R . .
C88 C 1.3579(16) 0.0191(10) 0.3233(8) 0.069(4) Uani 1 1 d GU . .
H88 H 1.3513 0.0632 0.3652 0.082 Uiso 1 1 calc R . .
C91 C 1.496(2) 0.4088(15) 0.1413(11) 0.042(4) Uani 1 1 d . . .
H91A H 1.4494 0.4816 0.1301 0.051 Uiso 1 1 calc R . .
H91B H 1.4563 0.3681 0.0999 0.051 Uiso 1 1 calc R . .
C92 C 1.6784(18) 0.4110(13) 0.1323(11) 0.038(3) Uani 1 1 d . . .
C93 C 1.748(4) 0.412(2) 0.0552(17) 0.080(9) Uani 1 1 d . . .
H93 H 1.6817 0.4118 0.0093 0.096 Uiso 1 1 calc R . .
N94 N 1.908(2) 0.412(2) 0.0416(13) 0.091(7) Uani 1 1 d . . .
C95 C 1.993(3) 0.419(2) 0.1036(17) 0.075(7) Uani 1 1 d . . .
H95 H 2.1017 0.4238 0.0935 0.089 Uiso 1 1 calc R . .
C96 C 1.942(2) 0.4205(18) 0.1834(14) 0.064(6) Uani 1 1 d . . .
H96 H 2.0132 0.4206 0.2271 0.076 Uiso 1 1 calc R . .
C97 C 1.777(3) 0.4218(17) 0.1967(12) 0.048(5) Uani 1 1 d . . .
H97 H 1.7343 0.4301 0.2493 0.057 Uiso 1 1 calc R . .
C102 C 0.3422(18) 0.6029(13) 0.5970(10) 0.039(4) Uani 1 1 d . . .
N104 N 0.3725(14) 0.6660(11) 0.6531(9) 0.042(3) Uani 1 1 d . . .
C111 C 0.4778(18) 0.6282(15) 0.7234(11) 0.047(4) Uani 1 1 d . . .
H11A H 0.5600 0.6789 0.7242 0.057 Uiso 1 1 calc R . .
H11B H 0.5300 0.5600 0.7140 0.057 Uiso 1 1 calc R . .
C112 C 0.3954(19) 0.6135(14) 0.8101(10) 0.041(4) Uani 1 1 d . . .
C113 C 0.242(3) 0.5851(19) 0.8226(15) 0.055(6) Uani 1 1 d . . .
H113 H 0.1824 0.5741 0.7768 0.066 Uiso 1 1 calc R . .
N114 N 0.175(3) 0.5725(18) 0.8999(14) 0.089(6) Uani 1 1 d . . .
C115 C 0.270(4) 0.587(3) 0.9599(18) 0.086(9) Uani 1 1 d . . .
H115 H 0.2234 0.5890 1.0125 0.103 Uiso 1 1 calc R . .
C116 C 0.425(3) 0.599(3) 0.9545(14) 0.106(11) Uani 1 1 d . . .
H116 H 0.4880 0.5933 1.0019 0.128 Uiso 1 1 calc R . .
C117 C 0.483(3) 0.617(3) 0.8822(17) 0.090(9) Uani 1 1 d . . .
H117 H 0.5887 0.6339 0.8764 0.108 Uiso 1 1 calc R . .
C121 C 0.311(2) 0.7771(14) 0.6497(11) 0.042(4) Uani 1 1 d . . .
H12A H 0.2921 0.7938 0.7062 0.051 Uiso 1 1 calc R . .
H12B H 0.2101 0.7869 0.6203 0.051 Uiso 1 1 calc R . .
C122 C 0.4272(19) 0.8518(14) 0.6055(13) 0.051(4) Uani 1 1 d . . .
H12C H 0.5270 0.8426 0.6358 0.061 Uiso 1 1 calc R . .
H12D H 0.4483 0.8330 0.5497 0.061 Uiso 1 1 calc R . .
C123 C 0.368(2) 0.9671(16) 0.5981(13) 0.051(4) Uani 1 1 d . . .
C124 C 0.437(2) 1.0415(16) 0.6434(14) 0.060(5) Uani 1 1 d . . .
H124 H 0.5233 1.0176 0.6776 0.072 Uiso 1 1 calc R . .
C125 C 0.385(3) 1.141(2) 0.6396(16) 0.073(6) Uani 1 1 d . . .
H125 H 0.4344 1.1852 0.6719 0.088 Uiso 1 1 calc R . .
C126 C 0.260(2) 1.1846(17) 0.5902(14) 0.063(6) Uani 1 1 d . . .
H126 H 0.2266 1.2568 0.5874 0.075 Uiso 1 1 calc R . .
C127 C 0.184(3) 1.1158(19) 0.5436(16) 0.074(6) Uani 1 1 d . . .
H127 H 0.0969 1.1416 0.5103 0.088 Uiso 1 1 calc R . .
C128 C 0.240(3) 1.0084(15) 0.5477(13) 0.054(5) Uani 1 1 d . . .
H128 H 0.1914 0.9637 0.5158 0.065 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 S11 2.410(5) . ?
Hg1 S43 2.429(4) . ?
Hg1 S41 2.825(5) . ?
Hg1 S103 2.916(5) . ?
Hg1 S13 3.006(5) . ?
Hg2 S101 2.423(5) 1_655 ?
Hg2 S71 2.432(4) . ?
Hg2 S73 2.828(5) . ?
Hg2 S13 2.904(4) . ?
Hg2 S103 3.009(5) 1_655 ?
S11 C12 1.782(16) . ?
S13 C12 1.659(16) . ?
S41 C42 1.701(17) . ?
S43 C42 1.755(17) . ?
S71 C72 1.742(16) . ?
S73 C72 1.697(16) . ?
S101 C102 1.766(15) . ?
S101 Hg2 2.423(5) 1_455 ?
S103 C102 1.706(16) . ?
S103 Hg2 3.009(5) 1_455 ?
C12 N14 1.351(19) . ?
N14 C31 1.47(2) . ?
N14 C21 1.50(2) . ?
C21 C22 1.53(2) . ?
C22 C23 1.51(3) . ?
C23 C28 1.34(3) . ?
C23 C24 1.41(3) . ?
C24 C25 1.36(3) . ?
C25 C26 1.39(3) . ?
C26 C27 1.31(3) . ?
C27 C28 1.34(3) . ?
C31 C32 1.505(19) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 N34 1.3900 . ?
N34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C42 N44 1.28(2) . ?
N44 C61 1.46(2) . ?
N44 C51 1.52(2) . ?
C51 C52 1.55(3) . ?
C52 C53 1.50(3) . ?
C53 C58 1.40(3) . ?
C53 C54 1.41(3) . ?
C54 C55 1.36(3) . ?
C55 C56 1.37(4) . ?
C56 C57 1.23(4) . ?
C57 C58 1.49(4) . ?
C61 C62 1.52(2) . ?
C62 C67 1.32(3) . ?
C62 C63 1.36(3) . ?
C63 N64 1.30(3) . ?
N64 C65 1.29(3) . ?
C65 C66 1.38(3) . ?
C66 C67 1.46(3) . ?
C72 N74 1.32(2) . ?
N74 C91 1.44(2) . ?
N74 C81 1.48(2) . ?
C81 C82 1.53(2) . ?
C82 C83 1.56(2) . ?
C83 C84 1.3900 . ?
C83 C88 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C91 C92 1.53(2) . ?
C92 C93 1.36(3) . ?
C92 C97 1.36(3) . ?
C93 N94 1.36(3) . ?
N94 C95 1.25(3) . ?
C95 C96 1.35(3) . ?
C96 C97 1.40(3) . ?
C102 N104 1.32(2) . ?
N104 C111 1.46(2) . ?
N104 C121 1.46(2) . ?
C111 C112 1.54(2) . ?
C112 C113 1.36(3) . ?
C112 C117 1.39(3) . ?
C113 N114 1.35(3) . ?
N114 C115 1.30(3) . ?
C115 C116 1.32(4) . ?
C116 C117 1.25(3) . ?
C121 C122 1.50(2) . ?
C122 C123 1.49(3) . ?
C123 C128 1.39(3) . ?
C123 C124 1.42(3) . ?
C124 C125 1.30(3) . ?
C125 C126 1.37(3) . ?
C126 C127 1.41(3) . ?
C127 C128 1.40(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S11 Hg1 S43 167.84(17) . . ?
S11 Hg1 S41 116.31(17) . . ?
S43 Hg1 S41 68.71(14) . . ?
S11 Hg1 S103 94.47(15) . . ?
S43 Hg1 S103 95.44(15) . . ?
S41 Hg1 S103 100.11(15) . . ?
S11 Hg1 S13 65.95(15) . . ?
S43 Hg1 S13 102.36(15) . . ?
S41 Hg1 S13 133.49(14) . . ?
S103 Hg1 S13 126.39(12) . . ?
S101 Hg2 S71 167.38(15) 1_655 . ?
S101 Hg2 S73 117.81(16) 1_655 . ?
S71 Hg2 S73 68.37(14) . . ?
S101 Hg2 S13 94.15(14) 1_655 . ?
S71 Hg2 S13 95.76(14) . . ?
S73 Hg2 S13 98.34(15) . . ?
S101 Hg2 S103 65.71(13) 1_655 1_655 ?
S71 Hg2 S103 101.88(14) . 1_655 ?
S73 Hg2 S103 133.13(14) . 1_655 ?
S13 Hg2 S103 128.52(13) . 1_655 ?
C12 S11 Hg1 94.8(5) . . ?
C12 S13 Hg2 103.4(5) . . ?
C12 S13 Hg1 78.0(5) . . ?
Hg2 S13 Hg1 104.53(14) . . ?
C42 S41 Hg1 80.2(5) . . ?
C42 S43 Hg1 91.8(5) . . ?
C72 S71 Hg2 91.9(6) . . ?
C72 S73 Hg2 80.1(6) . . ?
C102 S101 Hg2 96.4(6) . 1_455 ?
C102 S103 Hg1 102.8(6) . . ?
C102 S103 Hg2 78.6(6) . 1_455 ?
Hg1 S103 Hg2 106.49(15) . 1_455 ?
N14 C12 S13 124.4(12) . . ?
N14 C12 S11 115.0(12) . . ?
S13 C12 S11 120.5(8) . . ?
C12 N14 C31 120.1(14) . . ?
C12 N14 C21 123.5(14) . . ?
C31 N14 C21 116.0(13) . . ?
N14 C21 C22 112.5(13) . . ?
C23 C22 C21 112.3(14) . . ?
C28 C23 C24 116(2) . . ?
C28 C23 C22 122.0(19) . . ?
C24 C23 C22 121.9(18) . . ?
C25 C24 C23 119(2) . . ?
C24 C25 C26 121(2) . . ?
C27 C26 C25 119(2) . . ?
C26 C27 C28 121(2) . . ?
C23 C28 C27 124(2) . . ?
C32 C31 N14 111.1(13) . . ?
C33 C32 C37 120.0 . . ?
C33 C32 C31 115.0(10) . . ?
C37 C32 C31 125.0(10) . . ?
N34 C33 C32 120.0 . . ?
C35 N34 C33 120.0 . . ?
N34 C35 C36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C32 120.0 . . ?
N44 C42 S41 122.0(13) . . ?
N44 C42 S43 118.6(13) . . ?
S41 C42 S43 119.3(8) . . ?
C42 N44 C61 123.1(16) . . ?
C42 N44 C51 121.9(15) . . ?
C61 N44 C51 115.0(14) . . ?
N44 C51 C52 109.1(15) . . ?
C53 C52 C51 108.1(16) . . ?
C58 C53 C54 115(2) . . ?
C58 C53 C52 125(2) . . ?
C54 C53 C52 120.0(18) . . ?
C55 C54 C53 122(2) . . ?
C54 C55 C56 120(2) . . ?
C57 C56 C55 123(3) . . ?
C56 C57 C58 120(2) . . ?
C53 C58 C57 119(2) . . ?
N44 C61 C62 115.2(18) . . ?
C67 C62 C63 117.8(18) . . ?
C67 C62 C61 120.8(19) . . ?
C63 C62 C61 121.0(19) . . ?
N64 C63 C62 124(2) . . ?
C63 N64 C65 118(2) . . ?
N64 C65 C66 126(2) . . ?
C65 C66 C67 113(2) . . ?
C62 C67 C66 121(2) . . ?
N74 C72 S73 122.1(12) . . ?
N74 C72 S71 118.3(12) . . ?
S73 C72 S71 119.6(11) . . ?
C72 N74 C91 124.1(14) . . ?
C72 N74 C81 122.8(14) . . ?
C91 N74 C81 113.0(14) . . ?
N74 C81 C82 111.9(14) . . ?
C81 C82 C83 110.5(13) . . ?
C84 C83 C88 120.0 . . ?
C84 C83 C82 119.6(11) . . ?
C88 C83 C82 120.4(11) . . ?
C85 C84 C83 120.0 . . ?
C86 C85 C84 120.0 . . ?
C85 C86 C87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C87 C88 C83 120.0 . . ?
N74 C91 C92 112.1(14) . . ?
C93 C92 C97 116.5(19) . . ?
C93 C92 C91 119.6(19) . . ?
C97 C92 C91 123.6(17) . . ?
C92 C93 N94 124(2) . . ?
C95 N94 C93 117(2) . . ?
N94 C95 C96 127(2) . . ?
C95 C96 C97 116.2(19) . . ?
C96 C97 C92 119.9(19) . . ?
N104 C102 S103 125.2(12) . . ?
N104 C102 S101 116.1(12) . . ?
S103 C102 S101 118.8(10) . . ?
C102 N104 C111 120.9(14) . . ?
C102 N104 C121 124.5(13) . . ?
C111 N104 C121 114.6(13) . . ?
N104 C111 C112 115.1(13) . . ?
C113 C112 C117 116(2) . . ?
C113 C112 C111 123.7(15) . . ?
C117 C112 C111 120.2(17) . . ?
N114 C113 C112 122(2) . . ?
C115 N114 C113 114(3) . . ?
N114 C115 C116 127(3) . . ?
C117 C116 C115 117(2) . . ?
C116 C117 C112 123(2) . . ?
N104 C121 C122 110.5(14) . . ?
C123 C122 C121 112.7(14) . . ?
C128 C123 C124 115.3(18) . . ?
C128 C123 C122 122.5(17) . . ?
C124 C123 C122 122.2(17) . . ?
C125 C124 C123 123(2) . . ?
C124 C125 C126 123(2) . . ?
C125 C126 C127 117(2) . . ?
C128 C127 C126 120(2) . . ?
C127 C128 C123 121.5(19) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.718
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.199
_database_code_depnum_ccdc_archive 'CCDC 958579'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H20 Hg N3 O S2'
_chemical_formula_weight         571.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.863(3)
_cell_length_b                   10.737(4)
_cell_length_c                   11.639(3)
_cell_angle_alpha                102.46(3)
_cell_angle_beta                 100.45(2)
_cell_angle_gamma                101.79(3)
_cell_volume                     1028.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6886
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      26.00

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             550
_exptl_absorpt_coefficient_mu    7.695
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            6886
_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_av_unetI/netI     0.1342
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4046
_reflns_number_gt                2796
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 thermal parameters of N35 and C36 were restricted by simu 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1066P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4046
_refine_ls_number_parameters     237
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0831
_refine_ls_wR_factor_ref         0.2366
_refine_ls_wR_factor_gt          0.1959
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.49643(6) 0.15268(6) 0.12446(5) 0.0574(3) Uani 1 1 d . . .
S11 S 0.7036(5) 0.0660(4) 0.2123(4) 0.0562(10) Uani 1 1 d . . .
S13 S 0.3894(4) -0.1338(5) 0.1220(4) 0.0606(11) Uani 1 1 d . . .
C12 C 0.5855(16) -0.0870(15) 0.1998(13) 0.046(3) Uani 1 1 d . . .
N14 N 0.6471(13) -0.1715(14) 0.2543(10) 0.050(3) Uani 1 1 d . . .
C21 C 0.8120(17) -0.1393(19) 0.3217(14) 0.059(4) Uani 1 1 d . . .
H21A H 0.8672 -0.0540 0.3155 0.071 Uiso 1 1 calc R . .
H21B H 0.8632 -0.2045 0.2860 0.071 Uiso 1 1 calc R . .
C22 C 0.8249(16) -0.136(2) 0.4528(15) 0.060(5) Uani 1 1 d . . .
C23 C 0.8755(18) -0.214(2) 0.5190(17) 0.069(5) Uani 1 1 d . . .
H23 H 0.9158 -0.2859 0.4927 0.083 Uiso 1 1 calc R . .
C24 C 0.855(2) -0.165(2) 0.6375(16) 0.075(6) Uani 1 1 d . . .
H24 H 0.8811 -0.1965 0.7048 0.090 Uiso 1 1 calc R . .
C25 C 0.792(2) -0.066(2) 0.6318(16) 0.080(6) Uani 1 1 d . . .
H25 H 0.7628 -0.0179 0.6969 0.096 Uiso 1 1 calc R . .
N26 N 0.7721(14) -0.0412(13) 0.5206(11) 0.050(3) Uani 1 1 d . . .
C31 C 0.5537(19) -0.3059(18) 0.2414(16) 0.062(4) Uani 1 1 d . . .
H31A H 0.6250 -0.3635 0.2416 0.075 Uiso 1 1 calc R . .
H31B H 0.4789 -0.3358 0.1631 0.075 Uiso 1 1 calc R . .
C32 C 0.4626(16) -0.3213(16) 0.3380(13) 0.050(4) Uani 1 1 d . . .
C33 C 0.418(2) -0.218(2) 0.4079(15) 0.067(5) Uani 1 1 d . . .
H33 H 0.4453 -0.1330 0.3985 0.080 Uiso 1 1 calc R . .
C34 C 0.335(2) -0.2450(19) 0.4889(18) 0.075(5) Uani 1 1 d . . .
H34 H 0.3007 -0.1769 0.5318 0.090 Uiso 1 1 calc R . .
N35 N 0.298(2) -0.3614(19) 0.5127(17) 0.088(5) Uani 1 1 d U . .
C36 C 0.328(3) -0.462(3) 0.441(2) 0.100(7) Uani 1 1 d U . .
H36 H 0.2888 -0.5465 0.4470 0.120 Uiso 1 1 calc R . .
C37 C 0.418(3) -0.4442(18) 0.3540(17) 0.087(7) Uani 1 1 d . . .
H37 H 0.4460 -0.5149 0.3090 0.105 Uiso 1 1 calc R . .
C41 C 0.3136(16) 0.2412(13) 0.0643(13) 0.043(3) Uani 1 1 d . . .
C42 C 0.344(2) 0.3607(16) 0.0446(14) 0.054(4) Uani 1 1 d . . .
H42 H 0.4481 0.4121 0.0668 0.065 Uiso 1 1 calc R . .
C43 C 0.226(2) 0.409(2) -0.0071(17) 0.071(5) Uani 1 1 d . . .
H43 H 0.2507 0.4894 -0.0260 0.086 Uiso 1 1 calc R . .
C44 C 0.072(2) 0.338(2) -0.0313(18) 0.078(6) Uani 1 1 d . . .
H44 H -0.0101 0.3726 -0.0618 0.094 Uiso 1 1 calc R . .
C45 C 0.041(2) 0.215(2) -0.010(2) 0.099(8) Uani 1 1 d . . .
H45 H -0.0640 0.1663 -0.0262 0.119 Uiso 1 1 calc R . .
C46 C 0.161(2) 0.164(2) 0.0365(18) 0.074(5) Uani 1 1 d . . .
H46 H 0.1401 0.0799 0.0484 0.089 Uiso 1 1 calc R . .
O1S O 0.7510(19) 0.431(2) 0.2757(16) 0.116(6) Uani 1 1 d . . .
H1S H 0.7432 0.4204 0.3422 0.174 Uiso 1 1 calc R . .
C1S C 0.899(3) 0.431(3) 0.262(2) 0.104(8) Uani 1 1 d . . .
H1S1 H 0.9703 0.5156 0.3059 0.157 Uiso 1 1 calc R . .
H1S2 H 0.9000 0.4154 0.1782 0.157 Uiso 1 1 calc R . .
H1S3 H 0.9336 0.3636 0.2939 0.157 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 C41 2.127(14) . ?
Hg1 S11 2.389(4) . ?
Hg1 S13 3.020(5) . ?
S11 C12 1.719(16) . ?
S13 C12 1.723(14) . ?
C12 N14 1.360(19) . ?
N14 C21 1.460(18) . ?
N14 C31 1.47(2) . ?
C21 C22 1.50(2) . ?
C22 C23 1.35(2) . ?
C22 N26 1.36(2) . ?
C23 C24 1.43(3) . ?
C24 C25 1.30(3) . ?
C25 N26 1.37(2) . ?
C31 C32 1.52(2) . ?
C32 C37 1.36(2) . ?
C32 C33 1.40(2) . ?
C33 C34 1.34(2) . ?
C34 N35 1.33(2) . ?
N35 C36 1.32(3) . ?
C36 C37 1.41(3) . ?
C41 C42 1.33(2) . ?
C41 C46 1.37(2) . ?
C42 C43 1.36(2) . ?
C43 C44 1.37(2) . ?
C44 C45 1.38(3) . ?
C45 C46 1.38(3) . ?
O1S C1S 1.35(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C41 Hg1 S11 174.2(4) . . ?
C41 Hg1 S13 115.7(4) . . ?
S11 Hg1 S13 66.11(13) . . ?
C12 S11 Hg1 96.3(5) . . ?
C12 S13 Hg1 76.0(5) . . ?
N14 C12 S11 119.4(11) . . ?
N14 C12 S13 119.5(12) . . ?
S11 C12 S13 121.1(9) . . ?
C12 N14 C21 122.8(14) . . ?
C12 N14 C31 121.6(12) . . ?
C21 N14 C31 115.5(12) . . ?
N14 C21 C22 111.9(11) . . ?
C23 C22 N26 110.9(15) . . ?
C23 C22 C21 132(2) . . ?
N26 C22 C21 117.5(14) . . ?
C22 C23 C24 106.1(19) . . ?
C25 C24 C23 105.7(16) . . ?
C24 C25 N26 113.2(19) . . ?
C22 N26 C25 104.1(15) . . ?
N14 C31 C32 115.6(14) . . ?
C37 C32 C33 118.8(14) . . ?
C37 C32 C31 117.4(16) . . ?
C33 C32 C31 123.7(15) . . ?
C34 C33 C32 117.9(18) . . ?
N35 C34 C33 125.1(19) . . ?
C34 N35 C36 117.1(16) . . ?
N35 C36 C37 122.0(19) . . ?
C32 C37 C36 118(2) . . ?
C42 C41 C46 121.0(15) . . ?
C42 C41 Hg1 122.5(11) . . ?
C46 C41 Hg1 116.3(12) . . ?
C41 C42 C43 121.4(16) . . ?
C42 C43 C44 119.6(17) . . ?
C43 C44 C45 118.8(16) . . ?
C46 C45 C44 121.1(17) . . ?
C45 C46 C41 117.9(17) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.811
_refine_diff_density_min         -3.347
_refine_diff_density_rms         0.256
_database_code_depnum_ccdc_archive 'CCDC 958580'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H22 Hg N4 S4'
_chemical_formula_weight         743.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'

_cell_length_a                   33.117(4)
_cell_length_b                   4.6178(10)
_cell_length_c                   19.233(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.774(16)
_cell_angle_gamma                90.00
_cell_volume                     2767.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5673
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    5.888
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            5673
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3022
_reflns_number_gt                1994
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
_refine_ls_weighting_details 
  w=1/[σ²(Fo²)+(0.0535P)²+0.0000P] where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3022
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1196
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S11 S 0.03813(6) 0.1337(5) 0.91869(12) 0.0389(5) Uani 1 1 d . . .
S13 S 0.06391(6) 0.4616(4) 1.06083(11) 0.0395(5) Uani 1 1 d . . .
Hg1 Hg 0.0000 0.0000 1.0000 0.0542(2) Uani 1 2 d S . .
C12 C 0.0728(2) 0.3718(15) 0.9818(4) 0.0271(15) Uani 1 1 d . . .
N14 N 0.10683(17) 0.4744(12) 0.9650(3) 0.0283(13) Uani 1 1 d . . .
C21 C 0.1370(2) 0.6833(17) 1.0136(4) 0.0382(18) Uani 1 1 d . . .
H21A H 0.1231 0.7817 1.0440 0.046 Uiso 1 1 calc R . .
H21B H 0.1446 0.8277 0.9836 0.046 Uiso 1 1 calc R . .
C22 C 0.1776(2) 0.5348(17) 1.0634(5) 0.041(2) Uani 1 1 d . . .
C23 C 0.2151(3) 0.558(2) 1.0479(6) 0.077(4) Uani 1 1 d . . .
H23 H 0.2145 0.6610 1.0060 0.093 Uiso 1 1 calc R . .
C24 C 0.2522(3) 0.441(3) 1.0894(8) 0.103(6) Uani 1 1 d . . .
H24 H 0.2771 0.4694 1.0780 0.124 Uiso 1 1 calc R . .
C25 C 0.2528(3) 0.284(3) 1.1476(9) 0.106(5) Uani 1 1 d . . .
H25 H 0.2781 0.1939 1.1758 0.127 Uiso 1 1 calc R . .
C26 C 0.2171(3) 0.253(3) 1.1668(6) 0.094(4) Uani 1 1 d . . .
H26 H 0.2188 0.1494 1.2091 0.113 Uiso 1 1 calc R . .
C27 C 0.1778(3) 0.374(2) 1.1237(6) 0.068(3) Uani 1 1 d . . .
C31 C 0.1179(2) 0.3747(16) 0.9001(4) 0.0293(16) Uani 1 1 d . . .
H31A H 0.1017 0.2004 0.8805 0.035 Uiso 1 1 calc R . .
H31B H 0.1481 0.3249 0.9164 0.035 Uiso 1 1 calc R . .
C32 C 0.1091(2) 0.5934(15) 0.8396(4) 0.0302(16) Uani 1 1 d . . .
C33 C 0.1426(2) 0.7226(18) 0.8240(4) 0.044(2) Uani 1 1 d . . .
H33 H 0.1706 0.6757 0.8525 0.053 Uiso 1 1 calc R . .
N34 N 0.1356(3) 0.9209(18) 0.7667(5) 0.070(3) Uani 1 1 d . . .
C35 C 0.0936(4) 0.9832(19) 0.7237(6) 0.064(3) Uani 1 1 d . . .
H35 H 0.0881 1.1113 0.6843 0.077 Uiso 1 1 calc R . .
C36 C 0.0600(3) 0.855(2) 0.7394(5) 0.065(3) Uani 1 1 d . . .
H36 H 0.0320 0.9033 0.7110 0.078 Uiso 1 1 calc R . .
C37 C 0.0671(2) 0.6581(19) 0.7963(4) 0.0426(19) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S11 C12 1.749(7) . ?
S11 Hg1 2.399(2) . ?
S13 C12 1.695(7) . ?
S13 Hg1 2.952(2) . ?
Hg1 S11 2.399(2) 5_557 ?
Hg1 S13 2.952(2) 5_557 ?
C12 N14 1.358(9) . ?
N14 C21 1.473(9) . ?
N14 C31 1.489(9) . ?
C21 C22 1.523(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.375(13) . ?
C22 C23 1.378(12) . ?
C23 C24 1.331(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.329(19) . ?
C24 H24 0.9300 . ?
C25 C26 1.359(17) . ?
C25 H25 0.9300 . ?
C26 C27 1.402(12) . ?
C26 H26 0.9300 . ?
C31 C32 1.493(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.380(10) . ?
C32 C37 1.392(10) . ?
C33 N34 1.390(11) . ?
C33 H33 0.9300 . ?
N34 C35 1.388(14) . ?
C35 C36 1.379(14) . ?
C35 H35 0.9300 . ?
C36 C37 1.382(12) . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 S11 Hg1 94.4(2) . . ?
C12 S13 Hg1 77.7(2) . . ?
S11 Hg1 S11 179.999(1) 5_557 . ?
S11 Hg1 S13 66.91(6) 5_557 5_557 ?
S11 Hg1 S13 113.09(6) . 5_557 ?
S11 Hg1 S13 113.09(6) 5_557 . ?
S11 Hg1 S13 66.91(6) . . ?
S13 Hg1 S13 179.998(1) 5_557 . ?
N14 C12 S13 122.5(5) . . ?
N14 C12 S11 117.2(5) . . ?
S13 C12 S11 120.2(4) . . ?
C12 N14 C21 121.1(6) . . ?
C12 N14 C31 123.5(6) . . ?
C21 N14 C31 115.3(6) . . ?
N14 C21 C22 111.6(6) . . ?
N14 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
N14 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C27 C22 C23 118.4(8) . . ?
C27 C22 C21 121.7(7) . . ?
C23 C22 C21 119.9(8) . . ?
C24 C23 C22 123.8(12) . . ?
C24 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
C25 C24 C23 118.2(11) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C24 C25 C26 121.4(11) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 121.1(12) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C22 C27 C26 116.9(10) . . ?
N14 C31 C32 113.9(6) . . ?
N14 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
N14 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C37 119.5(7) . . ?
C33 C32 C31 120.2(6) . . ?
C37 C32 C31 120.3(6) . . ?
C32 C33 N34 121.8(8) . . ?
C32 C33 H33 119.1 . . ?
N34 C33 H33 119.1 . . ?
C35 N34 C33 118.2(8) . . ?
C36 C35 N34 120.1(9) . . ?
C36 C35 H35 119.9 . . ?
N34 C35 H35 119.9 . . ?
C35 C36 C37 121.5(8) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C32 118.8(8) . . ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.955
_refine_diff_density_max         1.090
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.162
_database_code_depnum_ccdc_archive 'CCDC 896144'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H12 N2 S'
_chemical_formula_weight         240.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.9071(12)
_cell_length_b                   13.1487(19)
_cell_length_c                   26.875(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2440.8(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7520
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  1.000


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            7520
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2678
_reflns_number_gt                1604
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
_refine_ls_weighting_details 
  w=1/[σ²(Fo²)+(0.0528P)²+0.4231P] where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2678
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.15267(10) -0.07717(5) 0.63805(3) 0.0715(3) Uani 1 1 d . . .
C1 C 1.1453(3) 0.02883(14) 0.67206(8) 0.0433(5) Uani 1 1 d . . .
N2 N 1.1474(2) 0.12689(12) 0.65628(6) 0.0403(4) Uani 1 1 d . . .
C3 C 1.1391(3) 0.19304(15) 0.69561(8) 0.0467(5) Uani 1 1 d . . .
H3 H 1.1377 0.2636 0.6936 0.056 Uiso 1 1 calc R . .
C4 C 1.1332(3) 0.13789(15) 0.73763(7) 0.0435(5) Uani 1 1 d . . .
C5 C 1.1293(3) 0.1581(2) 0.78938(9) 0.0587(6) Uani 1 1 d . . .
H5 H 1.1240 0.2248 0.8009 0.070 Uiso 1 1 calc R . .
C6 C 1.1332(3) 0.0804(2) 0.82161(9) 0.0684(7) Uani 1 1 d . . .
H6 H 1.1321 0.0935 0.8556 0.082 Uiso 1 1 calc R . .
C7 C 1.1389(3) -0.0212(2) 0.80463(10) 0.0698(7) Uani 1 1 d . . .
H7 H 1.1423 -0.0739 0.8277 0.084 Uiso 1 1 calc R . .
C8 C 1.1394(3) -0.04300(18) 0.75649(9) 0.0581(6) Uani 1 1 d . . .
H8 H 1.1411 -0.1102 0.7457 0.070 Uiso 1 1 calc R . .
N10 N 1.1373(2) 0.03597(12) 0.72258(6) 0.0428(4) Uani 1 1 d . . .
C11 C 1.1648(3) 0.15635(17) 0.60407(8) 0.0496(5) Uani 1 1 d . . .
H11A H 1.2377 0.1046 0.5864 0.060 Uiso 1 1 calc R . .
H11B H 1.2368 0.2195 0.6019 0.060 Uiso 1 1 calc R . .
C12 C 0.9726(3) 0.16999(16) 0.57912(7) 0.0451(5) Uani 1 1 d . . .
C13 C 0.8961(4) 0.0947(2) 0.55016(9) 0.0674(7) Uani 1 1 d . . .
H13 H 0.9634 0.0340 0.5460 0.081 Uiso 1 1 calc R . .
C14 C 0.7198(5) 0.1081(3) 0.52703(12) 0.1008(11) Uani 1 1 d . . .
H14 H 0.6687 0.0564 0.5074 0.121 Uiso 1 1 calc R . .
C15 C 0.6206(4) 0.1962(4) 0.53275(13) 0.1066(14) Uani 1 1 d . . .
H15 H 0.5020 0.2050 0.5170 0.128 Uiso 1 1 calc R . .
C16 C 0.6942(5) 0.2710(3) 0.56141(12) 0.1043(13) Uani 1 1 d . . .
H16 H 0.6253 0.3312 0.5656 0.125 Uiso 1 1 calc R . .
C17 C 0.8712(4) 0.2587(2) 0.58448(9) 0.0738(8) Uani 1 1 d . . .
H17 H 0.9218 0.3111 0.6038 0.089 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.668(2) . ?
C1 N2 1.357(2) . ?
C1 N10 1.362(3) . ?
N2 C3 1.370(2) . ?
N2 C11 1.461(3) . ?
C3 C4 1.343(3) . ?
C3 H3 0.9300 . ?
C4 N10 1.400(2) . ?
C4 C5 1.416(3) . ?
C5 C6 1.340(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.412(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.325(3) . ?
C7 H7 0.9300 . ?
C8 N10 1.382(3) . ?
C8 H8 0.9300 . ?
C11 C12 1.498(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.366(3) . ?
C12 C17 1.369(3) . ?
C13 C14 1.379(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.354(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.349(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N10 104.27(16) . . ?
N2 C1 S1 128.48(16) . . ?
N10 C1 S1 127.25(16) . . ?
C1 N2 C3 111.18(17) . . ?
C1 N2 C11 123.58(17) . . ?
C3 N2 C11 125.19(17) . . ?
C4 C3 N2 107.90(17) . . ?
C4 C3 H3 126.1 . . ?
N2 C3 H3 126.1 . . ?
C3 C4 N10 105.87(17) . . ?
C3 C4 C5 136.5(2) . . ?
N10 C4 C5 117.6(2) . . ?
C6 C5 C4 119.4(2) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 120.9(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 121.3(2) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 N10 118.8(2) . . ?
C7 C8 H8 120.6 . . ?
N10 C8 H8 120.6 . . ?
C1 N10 C8 127.25(19) . . ?
C1 N10 C4 110.78(16) . . ?
C8 N10 C4 121.94(19) . . ?
N2 C11 C12 112.89(16) . . ?
N2 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C17 118.7(2) . . ?
C13 C12 C11 120.7(2) . . ?
C17 C12 C11 120.6(2) . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 120.4(3) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 876269'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_8

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H58 N8 O S8 Zn2'
_chemical_formula_weight         1270.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.194(2)
_cell_length_b                   12.569(3)
_cell_length_c                   13.936(3)
_cell_angle_alpha                78.93(2)
_cell_angle_beta                 89.934(18)
_cell_angle_gamma                87.58(2)
_cell_volume                     1578.9(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12396
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             658
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_T_max  1.000


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a

_diffrn_reflns_number            12396
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.1544
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6880
_reflns_number_gt                2882
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1089P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6880
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1943
_refine_ls_R_factor_gt           0.0887
_refine_ls_wR_factor_ref         0.2586
_refine_ls_wR_factor_gt          0.2075
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.30324(7) 0.43224(7) 0.74173(6) 0.0606(3) Uani 1 1 d . . .
S11 S 0.28341(18) 0.40321(17) 0.56948(14) 0.0629(6) Uani 1 1 d . . .
S13 S 0.22961(19) 0.60456(18) 0.64285(15) 0.0675(6) Uani 1 1 d . . .
S41 S 0.2119(2) 0.2606(2) 0.82307(16) 0.0807(7) Uani 1 1 d . . .
S43 S 0.20426(19) 0.45858(17) 0.90475(14) 0.0638(6) Uani 1 1 d . . .
N14 N 0.1640(5) 0.5817(5) 0.4635(4) 0.0560(15) Uani 1 1 d . . .
N44 N 0.1171(6) 0.2683(5) 1.0016(4) 0.0632(16) Uani 1 1 d . . .
C12 C 0.2217(6) 0.5361(6) 0.5487(5) 0.0522(18) Uani 1 1 d . . .
C42 C 0.1732(6) 0.3230(6) 0.9195(5) 0.0576(19) Uani 1 1 d . . .
C21 C 0.1116(7) 0.6985(7) 0.4426(6) 0.076(2) Uani 1 1 d . . .
H21B H 0.0228 0.7048 0.4041 0.091 Uiso 1 1 calc R . .
H21A H 0.0871 0.7197 0.5042 0.091 Uiso 1 1 calc R . .
C22 C 0.2153(8) 0.7768(7) 0.3902(6) 0.070(2) Uani 1 1 d . . .
C23 C 0.3654(9) 0.7651(8) 0.4121(7) 0.093(3) Uani 1 1 d . . .
H23 H 0.4015 0.7052 0.4570 0.112 Uiso 1 1 calc R . .
C24 C 0.4611(12) 0.8435(10) 0.3664(9) 0.115(4) Uani 1 1 d . . .
H24 H 0.5606 0.8353 0.3793 0.137 Uiso 1 1 calc R . .
C25 C 0.4059(18) 0.9301(12) 0.3042(11) 0.153(5) Uani 1 1 d . . .
H25 H 0.4683 0.9831 0.2752 0.183 Uiso 1 1 calc R . .
C26 C 0.2586(17) 0.9437(12) 0.2814(12) 0.164(6) Uani 1 1 d . . .
H26 H 0.2229 1.0041 0.2371 0.197 Uiso 1 1 calc R . .
C27 C 0.1645(12) 0.8639(10) 0.3267(7) 0.110(4) Uani 1 1 d . . .
H27 H 0.0655 0.8719 0.3121 0.132 Uiso 1 1 calc R . .
C31 C 0.1380(6) 0.5222(7) 0.3847(5) 0.067(2) Uani 1 1 d . . .
H31A H 0.0381 0.5378 0.3622 0.080 Uiso 1 1 calc R . .
H31B H 0.1481 0.4451 0.4115 0.080 Uiso 1 1 calc R . .
C32 C 0.3849(6) 0.5443(6) 0.3091(5) 0.063(2) Uani 1 1 d . . .
H32 H 0.4250 0.5271 0.3717 0.076 Uiso 1 1 calc R . .
C33 C 0.2354(6) 0.5470(6) 0.2991(5) 0.0539(18) Uani 1 1 d . . .
C34 C 0.1793(7) 0.5665(6) 0.2064(6) 0.063(2) Uani 1 1 d . . .
H34 H 0.0793 0.5660 0.1963 0.076 Uiso 1 1 calc R . .
C35 C 0.2728(8) 0.5868(8) 0.1280(6) 0.077(3) Uani 1 1 d . . .
H35 H 0.2361 0.6005 0.0645 0.092 Uiso 1 1 calc R . .
C36 C 0.4188(7) 0.5868(7) 0.1441(5) 0.067(2) Uani 1 1 d . . .
H36 H 0.4810 0.6022 0.0910 0.081 Uiso 1 1 calc R . .
N37 N 0.4738(5) 0.5651(5) 0.2340(4) 0.0561(15) Uani 1 1 d . . .
C61 C 0.0810(8) 0.3205(7) 1.0859(5) 0.069(2) Uani 1 1 d . . .
H41A H -0.0148 0.2995 1.1097 0.083 Uiso 1 1 calc R . .
H41B H 0.0775 0.3986 1.0642 0.083 Uiso 1 1 calc R . .
C62 C 0.1897(9) 0.2898(7) 1.1684(6) 0.074(2) Uani 1 1 d . . .
C67 C 0.1425(11) 0.2671(8) 1.2637(7) 0.088(3) Uani 1 1 d . . .
H67 H 0.0428 0.2656 1.2746 0.106 Uiso 1 1 calc R . .
N66 N 0.2306(15) 0.2473(9) 1.3402(7) 0.133(4) Uani 1 1 d . . .
C65 C 0.3761(18) 0.2489(11) 1.3239(9) 0.128(4) Uani 1 1 d . . .
H65 H 0.4392 0.2363 1.3774 0.154 Uiso 1 1 calc R . .
C64 C 0.4326(8) 0.2679(6) 1.2339(6) 0.113(4) Uani 1 1 d . . .
H64 H 0.5329 0.2671 1.2251 0.136 Uiso 1 1 calc R . .
C63 C 0.3396(8) 0.2885(6) 1.1546(6) 0.100(3) Uani 1 1 d . . .
H63 H 0.3771 0.3017 1.0916 0.120 Uiso 1 1 calc R . .
C51 C 0.0901(9) 0.1520(7) 1.0173(6) 0.076(2) Uani 1 1 d . . .
H51A H 0.1413 0.1153 1.0760 0.092 Uiso 1 1 calc R . .
H51B H 0.1297 0.1227 0.9627 0.092 Uiso 1 1 calc R . .
C52 C -0.0694(11) 0.1280(8) 1.0273(8) 0.089(3) Uani 1 1 d . . .
C53 C -0.1559(12) 0.1469(10) 0.9509(10) 0.124(4) Uani 1 1 d . . .
H53 H -0.1171 0.1740 0.8899 0.149 Uiso 1 1 calc R . .
C54 C -0.3049(16) 0.1279(11) 0.9576(15) 0.159(6) Uani 1 1 d . . .
H54 H -0.3650 0.1432 0.9027 0.191 Uiso 1 1 calc R . .
C55 C -0.1260(14) 0.0829(11) 1.1159(10) 0.159(6) Uani 1 1 d . . .
H55 H -0.0643 0.0633 1.1698 0.191 Uiso 1 1 calc R . .
C56 C -0.272(2) 0.0662(18) 1.1269(14) 0.196(10) Uani 1 1 d . . .
H56 H -0.3105 0.0411 1.1883 0.235 Uiso 1 1 calc R . .
C57 C -0.3577(18) 0.0869(15) 1.0461(17) 0.174(9) Uani 1 1 d . . .
H57 H -0.4560 0.0724 1.0522 0.209 Uiso 1 1 calc R . .
O91 O 0.1732(15) 0.1090(14) 1.5553(11) 0.128(5) Uiso 0.50 1 d P . .
H91 H 0.1275 0.1117 1.6054 0.192 Uiso 0.50 1 calc PR . .
C93 C 0.203(3) -0.077(2) 1.6108(19) 0.132(8) Uiso 0.50 1 d P . .
H93A H 0.2207 -0.0612 1.6743 0.197 Uiso 0.50 1 calc PR . .
H93B H 0.2776 -0.1269 1.5959 0.197 Uiso 0.50 1 calc PR . .
H93C H 0.1098 -0.1093 1.6104 0.197 Uiso 0.50 1 calc PR . .
C92 C 0.203(4) 0.006(3) 1.550(2) 0.181(12) Uiso 0.50 1 d P . .
H92A H 0.1377 -0.0070 1.4989 0.272 Uiso 0.50 1 calc PR . .
H92B H 0.2994 0.0063 1.5221 0.272 Uiso 0.50 1 calc PR . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N37 2.080(5) 2_666 ?
Zn1 S13 2.404(2) . ?
Zn1 S41 2.420(2) . ?
Zn1 S11 2.504(2) . ?
Zn1 S43 2.521(2) . ?
S11 C12 1.712(7) . ?
S13 C12 1.705(7) . ?
S41 C42 1.711(7) . ?
S43 C42 1.713(8) . ?
N14 C12 1.317(8) . ?
N14 C31 1.466(9) . ?
N14 C21 1.500(9) . ?
N44 C42 1.332(8) . ?
N44 C51 1.468(10) . ?
N44 C61 1.481(9) . ?
C21 C22 1.487(10) . ?
C21 H21B 0.9700 . ?
C21 H21A 0.9700 . ?
C22 C27 1.337(12) . ?
C22 C23 1.409(10) . ?
C23 C24 1.408(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.336(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.408(16) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C31 C33 1.483(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N37 1.321(8) . ?
C32 C33 1.380(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.365(9) . ?
C34 C35 1.381(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.361(9) . ?
C35 H35 0.9300 . ?
C36 N37 1.326(8) . ?
C36 H36 0.9300 . ?
N37 Zn1 2.080(5) 2_666 ?
C61 C62 1.507(10) . ?
C61 H41A 0.9700 . ?
C61 H41B 0.9700 . ?
C62 C67 1.376(11) . ?
C62 C63 1.391(10) . ?
C67 N66 1.319(12) . ?
C67 H67 0.9300 . ?
N66 C65 1.357(15) . ?
C65 C64 1.340(14) . ?
C65 H65 0.9300 . ?
C64 C63 1.376(11) . ?
C64 H64 0.9300 . ?
C63 H63 0.9300 . ?
C51 C52 1.511(12) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.308(13) . ?
C52 C55 1.368(14) . ?
C53 C54 1.400(15) . ?
C53 H53 0.9300 . ?
C54 C57 1.34(2) . ?
C54 H54 0.9300 . ?
C55 C56 1.368(18) . ?
C55 H55 0.9300 . ?
C56 C57 1.35(2) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
O91 C92 1.33(3) . ?
O91 H91 0.8200 . ?
C93 C92 1.22(4) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N37 Zn1 S13 107.06(17) 2_666 . ?
N37 Zn1 S41 110.07(18) 2_666 . ?
S13 Zn1 S41 142.87(8) . . ?
N37 Zn1 S11 104.18(16) 2_666 . ?
S13 Zn1 S11 73.25(7) . . ?
S41 Zn1 S11 97.91(8) . . ?
N37 Zn1 S43 101.17(17) 2_666 . ?
S13 Zn1 S43 99.81(7) . . ?
S41 Zn1 S43 72.61(8) . . ?
S11 Zn1 S43 154.65(7) . . ?
C12 S11 Zn1 82.5(2) . . ?
C12 S13 Zn1 85.7(2) . . ?
C42 S41 Zn1 86.5(3) . . ?
C42 S43 Zn1 83.2(2) . . ?
C12 N14 C31 123.5(6) . . ?
C12 N14 C21 121.5(6) . . ?
C31 N14 C21 115.0(6) . . ?
C42 N44 C51 123.2(6) . . ?
C42 N44 C61 122.1(7) . . ?
C51 N44 C61 114.7(6) . . ?
N14 C12 S13 121.6(6) . . ?
N14 C12 S11 120.3(6) . . ?
S13 C12 S11 118.0(4) . . ?
N44 C42 S41 120.8(6) . . ?
N44 C42 S43 121.6(6) . . ?
S41 C42 S43 117.5(4) . . ?
C22 C21 N14 115.9(6) . . ?
C22 C21 H21B 108.3 . . ?
N14 C21 H21B 108.3 . . ?
C22 C21 H21A 108.3 . . ?
N14 C21 H21A 108.3 . . ?
H21B C21 H21A 107.4 . . ?
C27 C22 C23 119.3(8) . . ?
C27 C22 C21 119.6(8) . . ?
C23 C22 C21 120.9(7) . . ?
C24 C23 C22 120.3(9) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 118.6(11) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 122.2(12) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C27 118.5(12) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C22 C27 C26 121.0(10) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
N14 C31 C33 115.5(6) . . ?
N14 C31 H31A 108.4 . . ?
C33 C31 H31A 108.4 . . ?
N14 C31 H31B 108.4 . . ?
C33 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
N37 C32 C33 123.1(6) . . ?
N37 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C34 C33 C32 117.5(6) . . ?
C34 C33 C31 120.3(6) . . ?
C32 C33 C31 122.0(6) . . ?
C33 C34 C35 119.1(6) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 119.8(7) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
N37 C36 C35 121.2(7) . . ?
N37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C32 N37 C36 119.2(5) . . ?
C32 N37 Zn1 119.7(4) . 2_666 ?
C36 N37 Zn1 121.1(4) . 2_666 ?
N44 C61 C62 112.6(6) . . ?
N44 C61 H41A 109.1 . . ?
C62 C61 H41A 109.1 . . ?
N44 C61 H41B 109.1 . . ?
C62 C61 H41B 109.1 . . ?
H41A C61 H41B 107.8 . . ?
C67 C62 C63 116.6(8) . . ?
C67 C62 C61 120.0(8) . . ?
C63 C62 C61 123.3(7) . . ?
N66 C67 C62 123.8(10) . . ?
N66 C67 H67 118.1 . . ?
C62 C67 H67 118.1 . . ?
C67 N66 C65 118.0(11) . . ?
N66 C65 C64 122.7(11) . . ?
N66 C65 H65 118.7 . . ?
C64 C65 H65 118.7 . . ?
C65 C64 C63 118.8(7) . . ?
C65 C64 H64 120.6 . . ?
C63 C64 H64 120.6 . . ?
C64 C63 C62 120.2(5) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
N44 C51 C52 113.3(7) . . ?
N44 C51 H51A 108.9 . . ?
C52 C51 H51A 108.9 . . ?
N44 C51 H51B 108.9 . . ?
C52 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C53 C52 C55 118.4(11) . . ?
C53 C52 C51 120.8(9) . . ?
C55 C52 C51 120.8(11) . . ?
C52 C53 C54 122.4(14) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 H53 118.8 . . ?
C57 C54 C53 117.6(16) . . ?
C57 C54 H54 121.2 . . ?
C53 C54 H54 121.2 . . ?
C56 C55 C52 121.3(15) . . ?
C56 C55 H55 119.3 . . ?
C52 C55 H55 119.3 . . ?
C57 C56 C55 118.4(16) . . ?
C57 C56 H56 120.8 . . ?
C55 C56 H56 120.8 . . ?
C54 C57 C56 121.7(16) . . ?
C54 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C92 O91 H91 109.5 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C93 C92 O91 132(3) . . ?
C93 C92 H92A 104.2 . . ?
O91 C92 H92A 104.2 . . ?
C93 C92 H92B 104.2 . . ?
O91 C92 H92B 104.2 . . ?
H92A C92 H92B 105.5 . . ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.951
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.098
_database_code_depnum_ccdc_archive 'CCDC 958581'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_9

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H56 N4 O8 S8 Zn2'
_chemical_formula_weight         1060.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5002(5)
_cell_length_b                   10.9038(6)
_cell_length_c                   12.1293(9)
_cell_angle_alpha                81.210(5)
_cell_angle_beta                 72.113(6)
_cell_angle_gamma                81.781(4)
_cell_volume                     1175.50(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9411
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.49

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a

_diffrn_reflns_number            9411
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5152
_reflns_number_gt                2981
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)



_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0403P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5152
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.45127(6) 0.34050(4) 0.49758(5) 0.04715(19) Uani 1 1 d . . .
S11 S 0.29725(14) 0.16647(10) 0.55376(11) 0.0499(3) Uani 1 1 d . . .
S13 S 0.58117(13) 0.18689(10) 0.59655(11) 0.0497(3) Uani 1 1 d . . .
S41 S 0.47501(15) 0.40815(10) 0.30064(11) 0.0518(3) Uani 1 1 d . . .
S43 S 0.68734(13) 0.49030(9) 0.40155(10) 0.0432(3) Uani 1 1 d . . .
C12 C 0.4324(5) 0.1023(3) 0.6190(4) 0.0386(10) Uani 1 1 d . . .
C42 C 0.6073(5) 0.5044(3) 0.2889(4) 0.0423(11) Uani 1 1 d . . .
N14 N 0.4209(4) -0.0052(3) 0.6853(3) 0.0434(9) Uani 1 1 d . . .
N44 N 0.6458(4) 0.5880(3) 0.1967(3) 0.0527(10) Uani 1 1 d . . .
C15 C 0.2908(5) -0.0755(4) 0.7171(4) 0.0526(13) Uani 1 1 d . . .
H15A H 0.3223 -0.1609 0.7002 0.063 Uiso 1 1 calc R . .
H15B H 0.2244 -0.0385 0.6715 0.063 Uiso 1 1 calc R . .
C16 C 0.2100(5) -0.0737(4) 0.8461(4) 0.0556(13) Uani 1 1 d . . .
H16A H 0.1254 -0.1220 0.8671 0.067 Uiso 1 1 calc R . .
H16B H 0.1730 0.0114 0.8617 0.067 Uiso 1 1 calc R . .
C17 C 0.3129(5) -0.1277(4) 0.9199(4) 0.0490(12) Uani 1 1 d . . .
H17 H 0.3398 -0.2166 0.9110 0.059 Uiso 1 1 calc R . .
C18 C 0.4548(5) -0.0613(4) 0.8785(4) 0.0494(12) Uani 1 1 d . . .
H18A H 0.4306 0.0241 0.8968 0.059 Uiso 1 1 calc R . .
H18B H 0.5241 -0.1025 0.9201 0.059 Uiso 1 1 calc R . .
C19 C 0.5281(5) -0.0614(4) 0.7491(4) 0.0490(12) Uani 1 1 d . . .
H19A H 0.6137 -0.0141 0.7252 0.059 Uiso 1 1 calc R . .
H19B H 0.5621 -0.1462 0.7311 0.059 Uiso 1 1 calc R . .
C20 C 0.2343(6) -0.1142(5) 1.0459(5) 0.0594(14) Uani 1 1 d . . .
O21 O 0.1996(5) -0.0170(4) 1.0860(4) 0.1099(17) Uani 1 1 d . . .
O22 O 0.2069(4) -0.2228(3) 1.1103(3) 0.0604(9) Uani 1 1 d . . .
C23 C 0.1271(6) -0.2192(5) 1.2328(5) 0.0763(17) Uani 1 1 d . . .
H23A H 0.0279 -0.1770 1.2413 0.092 Uiso 1 1 calc R . .
H23B H 0.1788 -0.1739 1.2687 0.092 Uiso 1 1 calc R . .
C24 C 0.1181(7) -0.3488(6) 1.2900(6) 0.109(2) Uani 1 1 d . . .
H24A H 0.0770 -0.3955 1.2485 0.164 Uiso 1 1 calc R . .
H24B H 0.0555 -0.3485 1.3690 0.164 Uiso 1 1 calc R . .
H24C H 0.2158 -0.3866 1.2898 0.164 Uiso 1 1 calc R . .
C45 C 0.7559(5) 0.6769(4) 0.1794(4) 0.0569(13) Uani 1 1 d . . .
H45A H 0.8052 0.6567 0.2401 0.068 Uiso 1 1 calc R . .
H45B H 0.7058 0.7606 0.1853 0.068 Uiso 1 1 calc R . .
C46 C 0.8692(6) 0.6720(4) 0.0625(4) 0.0588(13) Uani 1 1 d . . .
H46A H 0.9254 0.5904 0.0597 0.071 Uiso 1 1 calc R . .
H46B H 0.9380 0.7336 0.0518 0.071 Uiso 1 1 calc R . .
C47 C 0.7982(5) 0.6969(4) -0.0352(4) 0.0479(12) Uani 1 1 d . . .
H47 H 0.7475 0.7817 -0.0337 0.058 Uiso 1 1 calc R . .
C48 C 0.6804(6) 0.6064(4) -0.0129(4) 0.0642(15) Uani 1 1 d . . .
H48A H 0.6292 0.6266 -0.0723 0.077 Uiso 1 1 calc R . .
H48B H 0.7287 0.5220 -0.0186 0.077 Uiso 1 1 calc R . .
C49 C 0.5704(6) 0.6126(5) 0.1040(4) 0.0660(15) Uani 1 1 d . . .
H49A H 0.5151 0.6946 0.1073 0.079 Uiso 1 1 calc R . .
H49B H 0.5005 0.5514 0.1169 0.079 Uiso 1 1 calc R . .
C50 C 0.9102(7) 0.6900(4) -0.1515(5) 0.0579(14) Uani 1 1 d . . .
O51 O 1.0401(5) 0.6608(4) -0.1679(4) 0.0881(13) Uani 1 1 d . . .
O52 O 0.8449(4) 0.7190(3) -0.2364(3) 0.0809(11) Uani 1 1 d . . .
C53 C 0.9402(7) 0.7187(6) -0.3566(6) 0.101(2) Uani 1 1 d . . .
H53A H 0.8877 0.6922 -0.4045 0.122 Uiso 1 1 calc R . .
H53B H 1.0288 0.6612 -0.3594 0.122 Uiso 1 1 calc R . .
C54 C 0.9812(7) 0.8463(7) -0.4004(6) 0.122(3) Uani 1 1 d . . .
H54B H 1.0266 0.8739 -0.3492 0.183 Uiso 1 1 calc R . .
H54A H 0.8936 0.9013 -0.4033 0.183 Uiso 1 1 calc R . .
H54C H 1.0500 0.8468 -0.4772 0.183 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S13 2.3396(12) . ?
Zn1 S41 2.3408(13) . ?
Zn1 S43 2.3749(12) 2_666 ?
Zn1 S11 2.4480(12) . ?
Zn1 S43 2.8135(13) . ?
S11 C12 1.722(4) . ?
S13 C12 1.726(4) . ?
S41 C42 1.710(4) . ?
S43 C42 1.734(4) . ?
S43 Zn1 2.3749(12) 2_666 ?
C12 N14 1.314(5) . ?
C42 N44 1.323(5) . ?
N14 C15 1.466(5) . ?
N14 C19 1.474(5) . ?
N44 C45 1.473(5) . ?
N44 C49 1.483(6) . ?
C15 C16 1.518(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.522(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C20 1.501(6) . ?
C17 C18 1.532(6) . ?
C17 H17 0.9800 . ?
C18 C19 1.509(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O21 1.194(5) . ?
C20 O22 1.328(5) . ?
O22 C23 1.450(6) . ?
C23 C24 1.478(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C45 C46 1.497(6) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.507(6) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C50 1.489(7) . ?
C47 C48 1.533(6) . ?
C47 H47 0.9800 . ?
C48 C49 1.485(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 O51 1.192(6) . ?
C50 O52 1.335(6) . ?
O52 C53 1.461(7) . ?
C53 C54 1.474(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54B 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S13 Zn1 S41 134.29(5) . . ?
S13 Zn1 S43 117.93(5) . 2_666 ?
S41 Zn1 S43 104.83(4) . 2_666 ?
S13 Zn1 S11 75.82(4) . . ?
S41 Zn1 S11 107.07(4) . . ?
S43 Zn1 S11 107.59(5) 2_666 . ?
S13 Zn1 S43 95.51(4) . . ?
S41 Zn1 S43 69.30(4) . . ?
S43 Zn1 S43 88.20(4) 2_666 . ?
S11 Zn1 S43 164.11(4) . . ?
C12 S11 Zn1 81.76(13) . . ?
C12 S13 Zn1 85.00(14) . . ?
C42 S41 Zn1 93.32(15) . . ?
C42 S43 Zn1 99.86(14) . 2_666 ?
C42 S43 Zn1 77.83(14) . . ?
Zn1 S43 Zn1 91.80(4) 2_666 . ?
N14 C12 S11 121.2(3) . . ?
N14 C12 S13 121.6(3) . . ?
S11 C12 S13 117.2(2) . . ?
N44 C42 S41 120.5(3) . . ?
N44 C42 S43 121.2(3) . . ?
S41 C42 S43 118.2(2) . . ?
C12 N14 C15 124.2(4) . . ?
C12 N14 C19 123.8(4) . . ?
C15 N14 C19 111.6(3) . . ?
C42 N44 C45 124.7(4) . . ?
C42 N44 C49 123.4(4) . . ?
C45 N44 C49 111.6(4) . . ?
N14 C15 C16 109.7(4) . . ?
N14 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
N14 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C15 C16 C17 110.9(4) . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C20 C17 C16 109.7(4) . . ?
C20 C17 C18 110.6(4) . . ?
C16 C17 C18 109.9(3) . . ?
C20 C17 H17 108.8 . . ?
C16 C17 H17 108.8 . . ?
C18 C17 H17 108.8 . . ?
C19 C18 C17 112.1(4) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N14 C19 C18 109.6(4) . . ?
N14 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
N14 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
O21 C20 O22 122.5(5) . . ?
O21 C20 C17 124.6(5) . . ?
O22 C20 C17 112.8(4) . . ?
C20 O22 C23 117.0(4) . . ?
O22 C23 C24 108.4(5) . . ?
O22 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
O22 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N44 C45 C46 110.7(4) . . ?
N44 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
N44 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 C47 111.8(4) . . ?
C45 C46 H46A 109.2 . . ?
C47 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C47 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C50 C47 C46 112.0(4) . . ?
C50 C47 C48 111.9(4) . . ?
C46 C47 C48 109.2(4) . . ?
C50 C47 H47 107.8 . . ?
C46 C47 H47 107.8 . . ?
C48 C47 H47 107.8 . . ?
C49 C48 C47 111.5(4) . . ?
C49 C48 H48A 109.3 . . ?
C47 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
N44 C49 C48 110.7(4) . . ?
N44 C49 H49A 109.5 . . ?
C48 C49 H49A 109.5 . . ?
N44 C49 H49B 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
O51 C50 O52 124.0(5) . . ?
O51 C50 C47 125.4(5) . . ?
O52 C50 C47 110.6(5) . . ?
C50 O52 C53 117.5(5) . . ?
O52 C53 C54 108.1(5) . . ?
O52 C53 H53A 110.1 . . ?
C54 C53 H53A 110.1 . . ?
O52 C53 H53B 110.1 . . ?
C54 C53 H53B 110.1 . . ?
H53A C53 H53B 108.4 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54A 109.5 . . ?
H54B C54 H54A 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S13 Zn1 S11 C12 2.94(14) . . . . ?
S41 Zn1 S11 C12 135.45(14) . . . . ?
S43 Zn1 S11 C12 -112.32(14) 2_666 . . . ?
S43 Zn1 S11 C12 61.2(2) . . . . ?
S41 Zn1 S13 C12 -103.09(15) . . . . ?
S43 Zn1 S13 C12 99.74(14) 2_666 . . . ?
S11 Zn1 S13 C12 -2.91(14) . . . . ?
S43 Zn1 S13 C12 -169.38(14) . . . . ?
S13 Zn1 S41 C42 -83.83(15) . . . . ?
S43 Zn1 S41 C42 75.41(15) 2_666 . . . ?
S11 Zn1 S41 C42 -170.48(15) . . . . ?
S43 Zn1 S41 C42 -6.84(14) . . . . ?
S13 Zn1 S43 C42 142.41(14) . . . . ?
S41 Zn1 S43 C42 6.89(14) . . . . ?
S43 Zn1 S43 C42 -99.71(14) 2_666 . . . ?
S11 Zn1 S43 C42 86.4(2) . . . . ?
S13 Zn1 S43 Zn1 -117.89(5) . . . 2_666 ?
S41 Zn1 S43 Zn1 106.59(5) . . . 2_666 ?
S43 Zn1 S43 Zn1 0.0 2_666 . . 2_666 ?
S11 Zn1 S43 Zn1 -173.85(15) . . . 2_666 ?
Zn1 S11 C12 N14 174.2(4) . . . . ?
Zn1 S11 C12 S13 -4.3(2) . . . . ?
Zn1 S13 C12 N14 -174.0(4) . . . . ?
Zn1 S13 C12 S11 4.5(2) . . . . ?
Zn1 S41 C42 N44 -167.4(4) . . . . ?
Zn1 S41 C42 S43 11.8(2) . . . . ?
Zn1 S43 C42 N44 79.5(4) 2_666 . . . ?
Zn1 S43 C42 N44 169.2(4) . . . . ?
Zn1 S43 C42 S41 -99.8(2) 2_666 . . . ?
Zn1 S43 C42 S41 -10.0(2) . . . . ?
S11 C12 N14 C15 -4.7(6) . . . . ?
S13 C12 N14 C15 173.7(3) . . . . ?
S11 C12 N14 C19 -176.2(3) . . . . ?
S13 C12 N14 C19 2.2(6) . . . . ?
S41 C42 N44 C45 178.7(3) . . . . ?
S43 C42 N44 C45 -0.6(6) . . . . ?
S41 C42 N44 C49 5.6(6) . . . . ?
S43 C42 N44 C49 -173.6(3) . . . . ?
C12 N14 C15 C16 -110.7(5) . . . . ?
C19 N14 C15 C16 61.7(5) . . . . ?
N14 C15 C16 C17 -57.7(5) . . . . ?
C15 C16 C17 C20 174.9(3) . . . . ?
C15 C16 C17 C18 53.0(5) . . . . ?
C20 C17 C18 C19 -173.9(4) . . . . ?
C16 C17 C18 C19 -52.6(5) . . . . ?
C12 N14 C19 C18 111.8(4) . . . . ?
C15 N14 C19 C18 -60.6(4) . . . . ?
C17 C18 C19 N14 55.8(4) . . . . ?
C16 C17 C20 O21 -68.0(7) . . . . ?
C18 C17 C20 O21 53.4(7) . . . . ?
C16 C17 C20 O22 112.3(5) . . . . ?
C18 C17 C20 O22 -126.3(4) . . . . ?
O21 C20 O22 C23 2.1(8) . . . . ?
C17 C20 O22 C23 -178.2(4) . . . . ?
C20 O22 C23 C24 -175.8(5) . . . . ?
C42 N44 C45 C46 128.7(5) . . . . ?
C49 N44 C45 C46 -57.5(5) . . . . ?
N44 C45 C46 C47 56.6(5) . . . . ?
C45 C46 C47 C50 -179.0(4) . . . . ?
C45 C46 C47 C48 -54.4(5) . . . . ?
C50 C47 C48 C49 179.2(4) . . . . ?
C46 C47 C48 C49 54.5(6) . . . . ?
C42 N44 C49 C48 -128.3(5) . . . . ?
C45 N44 C49 C48 57.8(5) . . . . ?
C47 C48 C49 N44 -56.3(5) . . . . ?
C46 C47 C50 O51 4.5(7) . . . . ?
C48 C47 C50 O51 -118.6(6) . . . . ?
C46 C47 C50 O52 -176.6(4) . . . . ?
C48 C47 C50 O52 60.3(5) . . . . ?
O51 C50 O52 C53 -2.1(8) . . . . ?
C47 C50 O52 C53 179.0(4) . . . . ?
C50 O52 C53 C54 -93.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.954
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.954
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.082
_database_code_depnum_ccdc_archive 'CCDC 831472'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_10

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H30 N4 S4 Zn'
_chemical_formula_weight         616.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.751(2)
_cell_length_b                   7.834(3)
_cell_length_c                   18.396(3)
_cell_angle_alpha                67.026(16)
_cell_angle_beta                 81.671(17)
_cell_angle_gamma                84.999(15)
_cell_volume                     1410.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8420
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_device_type  'CCD diffractometer'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            6870
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.1542
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4894
_reflns_number_gt                2948
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-97, PLATON'



_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
_refine_ls_weighting_details
  w=1/[σ²(Fo²)+(0.0998P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4894
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0815
_refine_ls_wR_factor_ref         0.2441
_refine_ls_wR_factor_gt          0.2214
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.74268(8) 0.49641(12) 0.49398(6) 0.0347(3) Uani 1 1 d . . .
S11 S 0.6956(2) 0.6517(3) 0.36369(13) 0.0383(6) Uani 1 1 d . . .
S13 S 0.76011(19) 0.2565(3) 0.44618(12) 0.0335(5) Uani 1 1 d . . .
C12 C 0.7159(6) 0.4318(10) 0.3616(4) 0.0248(16) Uani 1 1 d . . .
N14 N 0.6993(5) 0.4027(8) 0.2974(4) 0.0271(14) Uani 1 1 d . . .
C71 C 0.7332(7) 0.2228(10) 0.2911(5) 0.0318(18) Uani 1 1 d . . .
H71A H 0.7542 0.1351 0.3424 0.038 Uiso 1 1 calc R . .
H71B H 0.8082 0.2369 0.2532 0.038 Uiso 1 1 calc R . .
C72 C 0.6326(7) 0.1411(10) 0.2659(5) 0.036(2) Uani 1 1 d . . .
C73 C 0.6289(9) 0.1247(12) 0.1951(6) 0.046(2) Uani 1 1 d . . .
H73 H 0.6887 0.1694 0.1508 0.056 Uiso 1 1 calc R . .
C74 C 0.5226(8) 0.0316(12) 0.1988(6) 0.043(2) Uani 1 1 d . . .
H74 H 0.4979 0.0058 0.1579 0.052 Uiso 1 1 calc R . .
C75 C 0.4618(9) -0.0146(12) 0.2731(7) 0.053(3) Uani 1 1 d . . .
H75 H 0.3880 -0.0797 0.2930 0.063 Uiso 1 1 calc R . .
N76 N 0.5309(6) 0.0540(9) 0.3150(4) 0.0407(18) Uani 1 1 d . . .
C761 C 0.5028(9) 0.0195(13) 0.3972(6) 0.057(3) Uani 1 1 d . . .
H76A H 0.5792 -0.0116 0.4216 0.086 Uiso 1 1 calc R . .
H76B H 0.4468 -0.0817 0.4220 0.086 Uiso 1 1 calc R . .
H76C H 0.4636 0.1286 0.4035 0.086 Uiso 1 1 calc R . .
C51 C 0.6566(7) 0.5525(10) 0.2261(4) 0.0301(18) Uani 1 1 d . . .
H51A H 0.6264 0.6579 0.2397 0.036 Uiso 1 1 calc R . .
H51B H 0.5863 0.5095 0.2109 0.036 Uiso 1 1 calc R . .
C52 C 0.7560(7) 0.6160(11) 0.1559(5) 0.0334(19) Uani 1 1 d . . .
C53 C 0.7495(8) 0.5819(12) 0.0884(5) 0.045(2) Uani 1 1 d . . .
H53 H 0.6810 0.5205 0.0860 0.054 Uiso 1 1 calc R . .
C54 C 0.8414(9) 0.6363(12) 0.0252(6) 0.052(2) Uani 1 1 d . . .
H54 H 0.8344 0.6129 -0.0199 0.063 Uiso 1 1 calc R . .
C55 C 0.9427(8) 0.7244(12) 0.0279(5) 0.046(2) Uani 1 1 d . . .
H55 H 1.0058 0.7595 -0.0149 0.055 Uiso 1 1 calc R . .
C56 C 0.9523(7) 0.7620(11) 0.0940(5) 0.038(2) Uani 1 1 d . . .
H56 H 1.0215 0.8227 0.0960 0.045 Uiso 1 1 calc R . .
C57 C 0.8584(7) 0.7087(11) 0.1572(5) 0.0350(19) Uani 1 1 d . . .
H57 H 0.8642 0.7359 0.2015 0.042 Uiso 1 1 calc R . .
S41 S 0.89835(18) 0.5520(3) 0.55772(12) 0.0353(5) Uani 1 1 d . . .
S43 S 0.62711(17) 0.5113(3) 0.61111(13) 0.0355(5) Uani 1 1 d . . .
C42 C 0.7732(7) 0.5506(10) 0.6293(5) 0.0309(18) Uani 1 1 d . . .
N44 N 0.7903(5) 0.5777(8) 0.6936(4) 0.0308(15) Uani 1 1 d . . .
C61 C 0.6871(7) 0.5869(11) 0.7531(4) 0.0321(18) Uani 1 1 d . . .
H61A H 0.6085 0.6016 0.7308 0.039 Uiso 1 1 calc R . .
H61B H 0.6958 0.6963 0.7641 0.039 Uiso 1 1 calc R . .
C62 C 0.6795(7) 0.4206(11) 0.8302(5) 0.0322(18) Uani 1 1 d . . .
C63 C 0.6366(8) 0.4464(13) 0.8993(5) 0.047(2) Uani 1 1 d . . .
H63 H 0.6153 0.5654 0.8977 0.056 Uiso 1 1 calc R . .
C64 C 0.6248(10) 0.2975(16) 0.9710(6) 0.062(3) Uani 1 1 d . . .
H64 H 0.5919 0.3143 1.0174 0.075 Uiso 1 1 calc R . .
C65 C 0.6625(8) 0.1224(13) 0.9729(5) 0.051(2) Uani 1 1 d . . .
H65 H 0.6587 0.0216 1.0213 0.062 Uiso 1 1 calc R . .
C66 C 0.7048(8) 0.0971(13) 0.9050(6) 0.051(2) Uani 1 1 d . . .
H66 H 0.7267 -0.0219 0.9069 0.061 Uiso 1 1 calc R . .
C67 C 0.7157(8) 0.2453(12) 0.8330(5) 0.044(2) Uani 1 1 d . . .
H67 H 0.7473 0.2273 0.7866 0.053 Uiso 1 1 calc R . .
C81 C 0.9200(6) 0.5883(10) 0.7130(5) 0.0298(18) Uani 1 1 d . . .
H81A H 0.9397 0.4741 0.7563 0.036 Uiso 1 1 calc R . .
H81B H 0.9804 0.5979 0.6670 0.036 Uiso 1 1 calc R . .
C82 C 0.9347(7) 0.7472(11) 0.7357(5) 0.0353(19) Uani 1 1 d . . .
C83 C 0.9519(7) 0.7461(12) 0.8080(5) 0.039(2) Uani 1 1 d . . .
H83 H 0.9502 0.6433 0.8557 0.047 Uiso 1 1 calc R . .
C84 C 0.9728(7) 0.9302(11) 0.7966(5) 0.040(2) Uani 1 1 d . . .
H84 H 0.9879 0.9695 0.8360 0.048 Uiso 1 1 calc R . .
C85 C 0.9677(9) 1.0388(13) 0.7209(6) 0.050(2) Uani 1 1 d . . .
H85 H 0.9774 1.1664 0.6983 0.059 Uiso 1 1 calc R . .
N86 N 0.9451(6) 0.9277(10) 0.6814(4) 0.0404(17) Uani 1 1 d . . .
C861 C 0.9291(9) 0.9926(13) 0.6004(5) 0.053(2) Uani 1 1 d . . .
H86A H 0.9709 0.9079 0.5778 0.080 Uiso 1 1 calc R . .
H86B H 0.9645 1.1128 0.5729 0.080 Uiso 1 1 calc R . .
H86C H 0.8410 1.0014 0.5949 0.080 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S11 2.334(2) . ?
Zn1 S41 2.337(2) . ?
Zn1 S13 2.350(2) . ?
Zn1 S43 2.366(2) . ?
S11 C12 1.733(7) . ?
S13 C12 1.722(7) . ?
C12 N14 1.326(9) . ?
N14 C71 1.468(9) . ?
N14 C51 1.479(9) . ?
C71 C72 1.514(10) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 N76 1.357(10) . ?
C72 C73 1.365(12) . ?
C73 C74 1.388(12) . ?
C73 H73 0.9300 . ?
C74 C75 1.349(13) . ?
C74 H74 0.9300 . ?
C75 N76 1.413(11) . ?
C75 H75 0.9300 . ?
N76 C761 1.418(11) . ?
C761 H76A 0.9600 . ?
C761 H76B 0.9600 . ?
C761 H76C 0.9600 . ?
C51 C52 1.499(10) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C57 1.379(10) . ?
C52 C53 1.379(11) . ?
C53 C54 1.366(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.356(12) . ?
C54 H54 0.9300 . ?
C55 C56 1.377(12) . ?
C55 H55 0.9300 . ?
C56 C57 1.379(11) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
S41 C42 1.738(8) . ?
S43 C42 1.729(8) . ?
C42 N44 1.320(10) . ?
N44 C61 1.460(9) . ?
N44 C81 1.505(9) . ?
C61 C62 1.503(10) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.373(11) . ?
C62 C67 1.377(11) . ?
C63 C64 1.375(13) . ?
C63 H63 0.9300 . ?
C64 C65 1.384(13) . ?
C64 H64 0.9300 . ?
C65 C66 1.349(12) . ?
C65 H65 0.9300 . ?
C66 C67 1.377(12) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C81 C82 1.486(10) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C83 1.365(11) . ?
C82 N86 1.379(10) . ?
C83 C84 1.408(11) . ?
C83 H83 0.9300 . ?
C84 C85 1.325(12) . ?
C84 H84 0.9300 . ?
C85 N86 1.387(11) . ?
C85 H85 0.9300 . ?
N86 C861 1.406(10) . ?
C861 H86A 0.9600 . ?
C861 H86B 0.9600 . ?
C861 H86C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S11 Zn1 S41 129.74(9) . . ?
S11 Zn1 S13 77.70(8) . . ?
S41 Zn1 S13 123.05(8) . . ?
S11 Zn1 S43 127.25(8) . . ?
S41 Zn1 S43 77.47(7) . . ?
S13 Zn1 S43 129.63(8) . . ?
C12 S11 Zn1 83.0(3) . . ?
C12 S13 Zn1 82.7(3) . . ?
N14 C12 S13 122.5(5) . . ?
N14 C12 S11 121.0(5) . . ?
S13 C12 S11 116.5(4) . . ?
C12 N14 C71 121.1(6) . . ?
C12 N14 C51 122.1(6) . . ?
C71 N14 C51 116.6(6) . . ?
N14 C71 C72 115.3(6) . . ?
N14 C71 H71A 108.4 . . ?
C72 C71 H71A 108.4 . . ?
N14 C71 H71B 108.4 . . ?
C72 C71 H71B 108.4 . . ?
H71A C71 H71B 107.5 . . ?
N76 C72 C73 106.6(7) . . ?
N76 C72 C71 124.2(8) . . ?
C73 C72 C71 129.0(8) . . ?
C72 C73 C74 110.0(8) . . ?
C72 C73 H73 125.0 . . ?
C74 C73 H73 125.0 . . ?
C75 C74 C73 107.1(8) . . ?
C75 C74 H74 126.4 . . ?
C73 C74 H74 126.4 . . ?
C74 C75 N76 107.5(8) . . ?
C74 C75 H75 126.3 . . ?
N76 C75 H75 126.3 . . ?
C72 N76 C75 108.8(8) . . ?
C72 N76 C761 126.6(8) . . ?
C75 N76 C761 124.3(8) . . ?
N76 C761 H76A 109.5 . . ?
N76 C761 H76B 109.5 . . ?
H76A C761 H76B 109.5 . . ?
N76 C761 H76C 109.5 . . ?
H76A C761 H76C 109.5 . . ?
H76B C761 H76C 109.5 . . ?
N14 C51 C52 114.3(6) . . ?
N14 C51 H51A 108.7 . . ?
C52 C51 H51A 108.7 . . ?
N14 C51 H51B 108.7 . . ?
C52 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C57 C52 C53 117.7(7) . . ?
C57 C52 C51 120.8(7) . . ?
C53 C52 C51 121.5(7) . . ?
C54 C53 C52 121.5(9) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C55 C54 C53 120.2(9) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 120.1(8) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C57 119.4(8) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C56 C57 C52 121.1(8) . . ?
C56 C57 H57 119.4 . . ?
C52 C57 H57 119.4 . . ?
C42 S41 Zn1 83.6(3) . . ?
C42 S43 Zn1 82.9(3) . . ?
N44 C42 S43 122.6(6) . . ?
N44 C42 S41 121.3(6) . . ?
S43 C42 S41 116.1(5) . . ?
C42 N44 C61 123.0(6) . . ?
C42 N44 C81 121.5(6) . . ?
C61 N44 C81 115.4(6) . . ?
N44 C61 C62 114.7(6) . . ?
N44 C61 H61A 108.6 . . ?
C62 C61 H61A 108.6 . . ?
N44 C61 H61B 108.6 . . ?
C62 C61 H61B 108.6 . . ?
H61A C61 H61B 107.6 . . ?
C63 C62 C67 119.8(8) . . ?
C63 C62 C61 118.5(7) . . ?
C67 C62 C61 121.7(7) . . ?
C62 C63 C64 120.4(9) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C65 119.1(9) . . ?
C63 C64 H64 120.5 . . ?
C65 C64 H64 120.5 . . ?
C66 C65 C64 120.4(9) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C65 C66 C67 120.8(9) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C66 C67 C62 119.4(8) . . ?
C66 C67 H67 120.3 . . ?
C62 C67 H67 120.3 . . ?
C82 C81 N44 113.9(6) . . ?
C82 C81 H81A 108.8 . . ?
N44 C81 H81A 108.8 . . ?
C82 C81 H81B 108.8 . . ?
N44 C81 H81B 108.8 . . ?
H81A C81 H81B 108.8 . . ?
C83 C82 N86 107.5(8) . . ?
C83 C82 C81 129.1(8) . . ?
N86 C82 C81 123.1(8) . . ?
C82 C83 C84 107.0(8) . . ?
C82 C83 H83 126.5 . . ?
C84 C83 H83 126.5 . . ?
C85 C84 C83 109.4(8) . . ?
C85 C84 H84 125.3 . . ?
C83 C84 H84 125.3 . . ?
C84 C85 N86 107.7(8) . . ?
C84 C85 H85 126.2 . . ?
N86 C85 H85 126.2 . . ?
C82 N86 C85 108.5(7) . . ?
C82 N86 C861 126.5(8) . . ?
C85 N86 C861 124.9(8) . . ?
N86 C861 H86A 109.5 . . ?
N86 C861 H86B 109.5 . . ?
H86A C861 H86B 109.5 . . ?
N86 C861 H86C 109.5 . . ?
H86A C861 H86C 109.5 . . ?
H86B C861 H86C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.602
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.167
_database_code_depnum_ccdc_archive 'CCDC 856180'
